============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 4 0.840 13.581 37.434 17.540 -99.200 -91.000 PHE 5 1.000 3.136 35.039 14.874 -99.200 -91.000 TYR 31 0.840 19.715 35.806 23.913 -99.200 -91.000 TYR 36 0.840 2.103 33.038 24.668 -99.200 -91.000 TYR 68 0.840 -0.168 22.277 27.481 -99.200 -91.000 TYR 74 0.840 -7.621 31.575 24.606 -99.200 -91.000 PHE 76 1.000 -10.137 26.484 21.215 -99.200 -91.000 HIS 83 0.900 -12.832 30.854 11.631 -99.200 -91.000 TRP 111 1.040 16.126 34.888 21.841 -99.200 -91.000 TRP6 111 1.020 15.034 33.228 20.546 -99.200 -91.000 TRP 120 1.040 0.132 37.734 7.857 -99.200 -91.000 TRP6 120 1.020 1.612 38.191 9.637 -99.200 -91.000 PHE 121 1.000 -3.969 38.071 5.743 -99.200 -91.000 PHE 128 1.000 -7.936 38.994 17.507 -99.200 -91.000 PHE 130 1.000 -2.178 33.490 16.124 -99.200 -91.000 TRP 133 1.040 -2.075 39.056 20.141 -99.200 -91.000 TRP6 133 1.020 -0.098 37.767 20.172 -99.200 -91.000 HIS 154 0.900 1.656 28.588 -1.154 -99.200 -91.000 HIS 164 0.900 2.015 45.317 0.614 -99.200 -91.000 TRP 172 1.040 14.837 33.390 3.863 -99.200 -91.000 TRP6 172 1.020 14.851 31.330 2.735 -99.200 -91.000 HIS 184 0.900 17.625 21.826 -1.451 -99.200 -91.000 TYR 187 0.840 11.651 25.516 -6.229 -99.200 -91.000 TRP 205 1.040 13.258 13.939 4.681 -99.200 -91.000 TRP6 205 1.020 14.144 11.753 4.464 -99.200 -91.000 TYR 218 0.840 21.337 21.018 10.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dahA1 SER 1 HA 0.04 -0.00 0.26 -0.75 4.49 4.04 1dahA1 SER 1 HB2 -0.05 -0.09 -0.15 -0.04 3.95 3.61 1dahA1 SER 1 HB3 -0.00 -0.09 -0.22 -0.04 3.93 3.59 1dahA1 LYS 2 H -0.05 0.43 0.25 -0.55 8.42 8.49 1dahA1 LYS 2 HA -0.26 0.09 0.76 -0.75 4.32 4.15 1dahA1 LYS 2 HB2 -0.28 0.01 0.23 -0.04 1.87 1.80 1dahA1 LYS 2 HB3 -0.51 -0.04 0.01 -0.04 1.79 1.21 1dahA1 LYS 2 HG2 -0.08 0.00 0.11 -0.04 1.46 1.46 1dahA1 LYS 2 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1dahA1 LYS 2 HD2 0.23 0.00 0.03 -0.04 1.69 1.92 1dahA1 LYS 2 HD3 0.22 -0.04 0.01 -0.04 1.68 1.84 1dahA1 LYS 2 HE2 0.13 -0.01 0.02 -0.04 2.99 3.09 1dahA1 LYS 2 HE3 0.15 0.00 0.01 -0.04 2.99 3.11 1dahA1 ARG 3 H -0.68 0.28 0.18 -0.55 8.46 7.69 1dahA1 ARG 3 HA -0.39 0.25 0.90 -0.75 4.34 4.34 1dahA1 ARG 3 HB2 -0.26 0.01 0.03 -0.04 1.90 1.64 1dahA1 ARG 3 HB3 -0.16 -0.06 -0.07 -0.04 1.80 1.47 1dahA1 ARG 3 HG2 -0.10 -0.06 -0.12 -0.04 1.67 1.35 1dahA1 ARG 3 HG3 -0.16 0.09 -0.46 -0.04 1.67 1.10 1dahA1 ARG 3 HD2 -0.10 0.02 -0.10 -0.04 3.22 3.01 1dahA1 ARG 3 HD3 -0.16 0.05 -0.07 -0.04 3.22 3.01 1dahA1 TYR 4 H -0.18 0.44 0.32 -0.55 8.29 8.31 1dahA1 TYR 4 HA -0.06 0.31 0.89 -0.75 4.56 4.95 1dahA1 TYR 4 HB2 -0.28 -0.09 -0.02 -0.04 3.06 2.63 1dahA1 TYR 4 HB3 -0.08 -0.02 -0.09 -0.04 2.98 2.75 1dahA1 TYR 4 HD2 -0.65 0.01 -0.18 -0.04 7.15 6.29 1dahA1 TYR 4 HE2 -0.49 -0.01 -0.10 -0.04 6.85 6.21 1dahA1 PHE 5 H 0.28 0.77 0.34 -0.55 8.34 9.17 1dahA1 PHE 5 HA 0.12 0.24 0.99 -0.75 4.62 5.21 1dahA1 PHE 5 HB2 0.11 0.02 -0.05 -0.04 3.15 3.19 1dahA1 PHE 5 HB3 0.14 0.01 0.00 -0.04 3.06 3.18 1dahA1 PHE 5 HD2 0.28 -0.01 -0.20 -0.04 7.28 7.31 1dahA1 PHE 5 HE2 0.08 -0.05 -0.19 -0.04 7.38 7.18 1dahA1 PHE 5 HZ -0.65 -0.11 -0.04 -0.04 7.32 6.48 1dahA1 VAL 6 H -0.51 0.71 0.40 -0.55 8.24 8.29 1dahA1 VAL 6 HA -0.05 0.24 0.99 -0.75 4.13 4.55 1dahA1 VAL 6 HB -0.17 -0.05 0.14 -0.04 2.12 2.00 1dahA1 VAL 6 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.71 1dahA1 VAL 6 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.73 1dahA1 THR 7 H 0.01 0.67 0.37 -0.55 8.28 8.78 1dahA1 THR 7 HA -0.10 0.14 0.80 -0.75 4.39 4.48 1dahA1 THR 7 HB 0.47 0.04 -0.19 -0.04 4.32 4.60 1dahA1 THR 7 HG23 0.20 0.02 -0.15 -0.04 1.22 1.25 1dahA1 GLY 8 H 0.05 0.23 0.21 -0.55 8.43 8.37 1dahA1 GLY 8 HA2 0.04 0.29 1.05 -0.51 4.01 4.89 1dahA1 GLY 8 HA3 0.02 -0.02 0.39 -0.51 4.01 3.90 1dahA1 THR 9 H 0.05 0.40 0.29 -0.55 8.28 8.46 1dahA1 THR 9 HA 0.02 0.12 0.58 -0.75 4.39 4.35 1dahA1 THR 9 HB 0.10 -0.03 0.05 -0.04 4.32 4.40 1dahA1 THR 9 HG23 0.04 0.06 -0.09 -0.04 1.22 1.18 1dahA1 ASP 10 H 0.01 0.18 -0.13 -0.55 8.40 7.92 1dahA1 ASP 10 HA -0.05 0.05 0.32 -0.75 4.63 4.20 1dahA1 ASP 10 HB2 -0.07 0.07 -0.27 -0.04 2.71 2.39 1dahA1 ASP 10 HB3 0.01 0.08 -0.14 -0.04 2.70 2.60 1dahA1 THR 11 H 0.00 0.14 0.07 -0.55 8.28 7.93 1dahA1 THR 11 HA 0.01 0.04 0.59 -0.75 4.39 4.28 1dahA1 THR 11 HB 0.01 -0.04 0.13 -0.04 4.32 4.38 1dahA1 THR 11 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 1dahA1 GLU 12 H 0.02 0.09 0.15 -0.55 8.60 8.31 1dahA1 GLU 12 HA 0.02 -0.05 0.36 -0.75 4.29 3.86 1dahA1 GLU 12 HB2 0.03 0.22 0.06 -0.04 2.09 2.35 1dahA1 GLU 12 HB3 0.03 0.03 0.20 -0.04 1.99 2.21 1dahA1 GLU 12 HG2 0.02 -0.06 -0.23 -0.04 2.34 2.03 1dahA1 GLU 12 HG3 0.03 0.07 -0.03 -0.04 2.34 2.36 1dahA1 VAL 13 H 0.03 0.08 -0.14 -0.55 8.24 7.65 1dahA1 VAL 13 HA 0.05 0.34 0.96 -0.75 4.13 4.72 1dahA1 VAL 13 HB 0.06 -0.05 0.10 -0.04 2.12 2.19 1dahA1 VAL 13 HG13 0.05 0.03 -0.15 -0.04 0.97 0.86 1dahA1 VAL 13 HG23 0.04 0.03 -0.04 -0.04 0.95 0.94 1dahA1 GLY 14 H 0.03 -0.04 -0.08 -0.55 8.43 7.80 1dahA1 GLY 14 HA2 0.03 0.01 0.20 -0.51 4.01 3.74 1dahA1 GLY 14 HA3 0.04 0.30 0.64 -0.51 4.01 4.48 1dahA1 LYS 15 H 0.01 -0.01 0.01 -0.55 8.42 7.88 1dahA1 LYS 15 HA 0.01 0.15 0.22 -0.75 4.32 3.95 1dahA1 LYS 15 HB2 -0.00 -0.06 0.05 -0.04 1.87 1.81 1dahA1 LYS 15 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.76 1dahA1 LYS 15 HG2 -0.08 0.07 -0.16 -0.04 1.46 1.25 1dahA1 LYS 15 HG3 -0.05 0.08 -0.26 -0.04 1.46 1.19 1dahA1 LYS 15 HD2 -0.13 0.13 -0.13 -0.04 1.69 1.52 1dahA1 LYS 15 HD3 -0.03 -0.07 -0.14 -0.04 1.68 1.39 1dahA1 LYS 15 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.83 1dahA1 LYS 15 HE3 -0.09 0.14 -0.13 -0.04 2.99 2.86 1dahA1 THR 16 H 0.01 0.00 -0.16 -0.55 8.28 7.58 1dahA1 THR 16 HA 0.01 0.17 0.43 -0.75 4.39 4.25 1dahA1 THR 16 HB 0.01 -0.04 0.04 -0.04 4.32 4.29 1dahA1 THR 16 HG23 0.02 0.04 -0.03 -0.04 1.22 1.20 1dahA1 VAL 17 H 0.02 -0.00 -0.38 -0.55 8.24 7.32 1dahA1 VAL 17 HA 0.02 0.10 0.24 -0.75 4.13 3.73 1dahA1 VAL 17 HB 0.02 0.07 0.07 -0.04 2.12 2.24 1dahA1 VAL 17 HG13 0.00 0.05 -0.21 -0.04 0.97 0.77 1dahA1 VAL 17 HG23 0.00 -0.03 -0.11 -0.04 0.95 0.77 1dahA1 ALA 18 H 0.02 0.52 -0.14 -0.55 8.40 8.26 1dahA1 ALA 18 HA 0.03 0.07 0.33 -0.75 4.34 4.01 1dahA1 ALA 18 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 1dahA1 SER 19 H 0.02 0.47 -0.25 -0.55 8.46 8.15 1dahA1 SER 19 HA 0.07 0.03 0.40 -0.75 4.49 4.23 1dahA1 SER 19 HB2 0.03 0.04 0.10 -0.04 3.95 4.08 1dahA1 SER 19 HB3 0.05 0.00 -0.09 -0.04 3.93 3.85 1dahA1 CYS 20 H 0.03 0.50 -0.19 -0.55 8.50 8.30 1dahA1 CYS 20 HA 0.04 0.07 0.45 -0.75 4.58 4.39 1dahA1 CYS 20 HB2 0.02 0.06 0.17 -0.04 2.97 3.18 1dahA1 CYS 20 HB3 0.02 0.08 0.05 -0.04 2.97 3.08 1dahA1 ALA 21 H 0.03 0.48 -0.18 -0.55 8.40 8.19 1dahA1 ALA 21 HA 0.01 -0.11 0.19 -0.75 4.34 3.68 1dahA1 ALA 21 HB3 0.05 0.06 -0.07 -0.04 1.41 1.40 1dahA1 LEU 22 H 0.04 0.50 -0.29 -0.55 8.37 8.08 1dahA1 LEU 22 HA -0.00 -0.01 0.26 -0.75 4.35 3.84 1dahA1 LEU 22 HB2 0.13 0.10 0.11 -0.04 1.64 1.95 1dahA1 LEU 22 HB3 0.30 -0.01 -0.09 -0.04 1.64 1.79 1dahA1 LEU 22 HG 0.04 0.06 -0.09 -0.04 1.64 1.62 1dahA1 LEU 22 HD13 0.06 -0.03 -0.22 -0.04 0.93 0.70 1dahA1 LEU 22 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 1dahA1 LEU 23 H 0.06 0.62 -0.17 -0.55 8.37 8.34 1dahA1 LEU 23 HA -0.09 -0.04 0.35 -0.75 4.35 3.82 1dahA1 LEU 23 HB2 0.05 0.09 0.17 -0.04 1.64 1.91 1dahA1 LEU 23 HB3 0.04 0.20 -0.05 -0.04 1.64 1.78 1dahA1 LEU 23 HG 0.21 -0.01 -0.04 -0.04 1.64 1.77 1dahA1 LEU 23 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.80 1dahA1 LEU 23 HD23 0.23 -0.01 -0.19 -0.04 0.89 0.88 1dahA1 GLN 24 H -0.03 0.61 -0.14 -0.55 8.47 8.36 1dahA1 GLN 24 HA -0.06 0.09 0.44 -0.75 4.36 4.07 1dahA1 GLN 24 HB2 -0.04 0.04 0.19 -0.04 2.15 2.30 1dahA1 GLN 24 HB3 -0.05 -0.12 0.06 -0.04 2.02 1.87 1dahA1 GLN 24 HG2 -0.02 0.03 0.06 -0.04 2.40 2.43 1dahA1 GLN 24 HG3 -0.01 0.24 0.09 -0.04 2.39 2.67 1dahA1 GLN 24 HE21 0.00 0.32 0.02 -0.04 6.97 7.27 1dahA1 GLN 24 HE22 0.00 0.07 -0.03 -0.04 7.69 7.70 1dahA1 ALA 25 H -0.10 0.59 -0.06 -0.55 8.40 8.28 1dahA1 ALA 25 HA -0.10 -0.00 0.52 -0.75 4.34 4.00 1dahA1 ALA 25 HB3 -0.10 0.04 0.11 -0.04 1.41 1.42 1dahA1 ALA 26 H -0.40 0.50 -0.21 -0.55 8.40 7.74 1dahA1 ALA 26 HA -0.42 0.01 0.31 -0.75 4.34 3.49 1dahA1 ALA 26 HB3 -1.58 0.02 0.04 -0.04 1.41 -0.15 1dahA1 LYS 27 H -0.19 0.54 -0.08 -0.55 8.42 8.13 1dahA1 LYS 27 HA -0.05 0.17 0.42 -0.75 4.32 4.11 1dahA1 LYS 27 HB2 -0.05 0.04 0.14 -0.04 1.87 1.96 1dahA1 LYS 27 HB3 -0.07 0.07 0.18 -0.04 1.79 1.93 1dahA1 LYS 27 HG2 -0.04 -0.03 -0.16 -0.04 1.46 1.19 1dahA1 LYS 27 HG3 -0.02 -0.00 0.07 -0.04 1.46 1.47 1dahA1 LYS 27 HD2 -0.01 0.05 -0.07 -0.04 1.69 1.62 1dahA1 LYS 27 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.58 1dahA1 LYS 27 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1dahA1 LYS 27 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1dahA1 ALA 28 H -0.10 0.47 -0.21 -0.55 8.40 8.01 1dahA1 ALA 28 HA -0.06 0.00 0.38 -0.75 4.34 3.91 1dahA1 ALA 28 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 1dahA1 ALA 29 H -0.08 0.36 -0.36 -0.55 8.40 7.78 1dahA1 ALA 29 HA -0.07 0.02 0.53 -0.75 4.34 4.06 1dahA1 ALA 29 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.45 1dahA1 GLY 30 H -0.08 0.48 -0.38 -0.55 8.43 7.90 1dahA1 GLY 30 HA2 -0.08 0.01 0.28 -0.51 4.01 3.71 1dahA1 GLY 30 HA3 -0.15 0.09 0.73 -0.51 4.01 4.16 1dahA1 TYR 31 H -0.01 0.39 -0.01 -0.55 8.29 8.10 1dahA1 TYR 31 HA 0.02 0.08 0.55 -0.75 4.56 4.45 1dahA1 TYR 31 HB2 -0.24 -0.01 -0.16 -0.04 3.06 2.61 1dahA1 TYR 31 HB3 0.10 -0.00 -0.22 -0.04 2.98 2.81 1dahA1 TYR 31 HD2 -0.08 0.05 -0.04 -0.04 7.15 7.05 1dahA1 TYR 31 HE2 0.09 -0.00 -0.04 -0.04 6.85 6.86 1dahA1 ARG 32 H 0.19 0.14 0.15 -0.55 8.46 8.39 1dahA1 ARG 32 HA 0.08 0.10 0.71 -0.75 4.34 4.48 1dahA1 ARG 32 HB2 0.12 -0.17 0.31 -0.04 1.90 2.13 1dahA1 ARG 32 HB3 0.08 0.10 0.14 -0.04 1.80 2.09 1dahA1 ARG 32 HG2 0.05 0.01 0.05 -0.04 1.67 1.74 1dahA1 ARG 32 HG3 0.06 0.03 0.05 -0.04 1.67 1.77 1dahA1 ARG 32 HD2 0.04 -0.03 0.04 -0.04 3.22 3.22 1dahA1 ARG 32 HD3 0.06 -0.02 0.06 -0.04 3.22 3.27 1dahA1 THR 33 H 0.09 0.10 0.16 -0.55 8.28 8.09 1dahA1 THR 33 HA 0.27 0.43 0.89 -0.75 4.39 5.23 1dahA1 THR 33 HB 0.19 0.03 0.01 -0.04 4.32 4.51 1dahA1 THR 33 HG23 -0.03 0.07 -0.24 -0.04 1.22 0.98 1dahA1 ALA 34 H 0.24 0.56 0.35 -0.55 8.40 9.00 1dahA1 ALA 34 HA 0.10 0.07 0.74 -0.75 4.34 4.50 1dahA1 ALA 34 HB3 0.08 0.03 -0.03 -0.04 1.41 1.45 1dahA1 GLY 35 H 0.11 0.19 0.10 -0.55 8.43 8.29 1dahA1 GLY 35 HA2 0.16 0.21 0.90 -0.51 4.01 4.78 1dahA1 GLY 35 HA3 0.11 -0.03 0.28 -0.51 4.01 3.86 1dahA1 TYR 36 H 0.19 0.55 0.35 -0.55 8.29 8.82 1dahA1 TYR 36 HA 0.02 0.24 0.93 -0.75 4.56 4.99 1dahA1 TYR 36 HB2 0.08 0.03 -0.21 -0.04 3.06 2.91 1dahA1 TYR 36 HB3 0.12 -0.10 0.12 -0.04 2.98 3.07 1dahA1 TYR 36 HD2 0.13 0.03 0.03 -0.04 7.15 7.30 1dahA1 TYR 36 HE2 0.09 0.06 -0.06 -0.04 6.85 6.91 1dahA1 LYS 37 H -0.12 0.79 0.15 -0.55 8.42 8.69 1dahA1 LYS 37 HA -0.13 0.26 0.91 -0.75 4.32 4.60 1dahA1 LYS 37 HB2 -0.04 -0.06 -0.10 -0.04 1.87 1.64 1dahA1 LYS 37 HB3 -0.08 0.01 0.05 -0.04 1.79 1.73 1dahA1 LYS 37 HG2 -0.02 -0.18 -0.11 -0.04 1.46 1.11 1dahA1 LYS 37 HG3 -0.03 0.12 -0.24 -0.04 1.46 1.27 1dahA1 LYS 37 HD2 -0.05 0.18 -0.03 -0.04 1.69 1.76 1dahA1 LYS 37 HD3 -0.01 -0.17 -0.10 -0.04 1.68 1.35 1dahA1 LYS 37 HE2 0.02 -0.21 0.03 -0.04 2.99 2.79 1dahA1 LYS 37 HE3 0.02 0.30 0.06 -0.04 2.99 3.33 1dahA1 PRO 38 HA -0.47 0.12 0.33 -0.51 4.44 3.92 1dahA1 PRO 38 HB2 -0.35 -0.07 -0.01 -0.04 2.28 1.81 1dahA1 PRO 38 HB3 -0.56 0.08 0.08 -0.04 2.02 1.58 1dahA1 PRO 38 HG2 0.03 -0.05 0.07 -0.04 2.03 2.03 1dahA1 PRO 38 HG3 -0.37 0.05 -0.00 -0.04 2.03 1.66 1dahA1 PRO 38 HD2 -0.11 0.37 0.20 -0.04 3.68 4.09 1dahA1 PRO 38 HD3 -0.78 0.12 -0.17 -0.04 3.65 2.79 1dahA1 VAL 39 H 0.04 0.21 -0.17 -0.55 8.24 7.77 1dahA1 VAL 39 HA 0.13 0.24 0.93 -0.75 4.13 4.67 1dahA1 VAL 39 HB 0.20 -0.06 0.04 -0.04 2.12 2.26 1dahA1 VAL 39 HG13 0.13 -0.02 -0.17 -0.04 0.97 0.87 1dahA1 VAL 39 HG23 -0.23 -0.01 -0.17 -0.04 0.95 0.50 1dahA1 ALA 40 H 0.14 0.71 0.27 -0.55 8.40 8.98 1dahA1 ALA 40 HA 0.10 0.08 0.78 -0.75 4.34 4.55 1dahA1 ALA 40 HB3 0.07 0.02 -0.05 -0.04 1.41 1.40 1dahA1 SER 41 H 0.10 0.24 0.18 -0.55 8.46 8.43 1dahA1 SER 41 HA 0.20 0.12 0.67 -0.75 4.49 4.72 1dahA1 SER 41 HB2 0.06 0.21 0.14 -0.04 3.95 4.33 1dahA1 SER 41 HB3 0.10 -0.06 -0.08 -0.04 3.93 3.86 1dahA1 GLY 42 H 0.10 0.28 -0.52 -0.55 8.43 7.74 1dahA1 GLY 42 HA2 0.05 0.16 0.32 -0.51 4.01 4.03 1dahA1 GLY 42 HA3 0.05 0.04 0.80 -0.51 4.01 4.39 1dahA1 SER 43 H 0.05 0.46 0.33 -0.55 8.46 8.75 1dahA1 SER 43 HA 0.04 0.09 0.87 -0.75 4.49 4.74 1dahA1 SER 43 HB2 0.05 -0.07 -0.34 -0.04 3.95 3.55 1dahA1 SER 43 HB3 0.02 -0.02 -0.34 -0.04 3.93 3.55 1dahA1 GLU 44 H -0.00 0.63 0.32 -0.55 8.60 9.00 1dahA1 GLU 44 HA -0.00 0.11 0.78 -0.75 4.29 4.42 1dahA1 GLU 44 HB2 -0.03 0.01 0.03 -0.04 2.09 2.06 1dahA1 GLU 44 HB3 -0.01 0.08 0.08 -0.04 1.99 2.09 1dahA1 GLU 44 HG2 0.00 -0.08 0.02 -0.04 2.34 2.24 1dahA1 GLU 44 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 1dahA1 LYS 45 H -0.01 0.11 0.18 -0.55 8.42 8.15 1dahA1 LYS 45 HA -0.03 0.05 0.40 -0.75 4.32 4.00 1dahA1 LYS 45 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.90 1dahA1 LYS 45 HB3 -0.01 0.06 0.02 -0.04 1.79 1.82 1dahA1 LYS 45 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 1dahA1 LYS 45 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.41 1dahA1 LYS 45 HD2 -0.00 -0.13 0.12 -0.04 1.69 1.63 1dahA1 LYS 45 HD3 0.00 0.01 0.08 -0.04 1.68 1.73 1dahA1 LYS 45 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 1dahA1 LYS 45 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1dahA1 THR 46 H -0.04 0.32 0.13 -0.55 8.28 8.14 1dahA1 THR 46 HA -0.03 0.16 0.53 -0.75 4.39 4.29 1dahA1 THR 46 HB -0.05 0.01 0.14 -0.04 4.32 4.37 1dahA1 THR 46 HG23 -0.08 0.03 -0.23 -0.04 1.22 0.91 1dahA1 PRO 47 HA -0.02 0.10 0.48 -0.51 4.44 4.49 1dahA1 PRO 47 HB2 -0.02 0.04 -0.00 -0.04 2.28 2.26 1dahA1 PRO 47 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1dahA1 PRO 47 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 1dahA1 PRO 47 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1dahA1 PRO 47 HD2 -0.03 0.12 0.18 -0.04 3.68 3.91 1dahA1 PRO 47 HD3 -0.03 0.13 0.19 -0.04 3.65 3.90 1dahA1 GLU 48 H -0.05 0.06 -0.40 -0.55 8.60 7.66 1dahA1 GLU 48 HA -0.03 0.20 0.74 -0.75 4.29 4.45 1dahA1 GLU 48 HB2 -0.09 0.06 -0.10 -0.04 2.09 1.92 1dahA1 GLU 48 HB3 -0.04 0.00 0.09 -0.04 1.99 2.00 1dahA1 GLU 48 HG2 -0.04 -0.13 -0.09 -0.04 2.34 2.04 1dahA1 GLU 48 HG3 -0.05 0.02 -0.03 -0.04 2.34 2.23 1dahA1 GLY 49 H -0.05 0.34 -0.24 -0.55 8.43 7.94 1dahA1 GLY 49 HA2 -0.04 0.00 0.28 -0.51 4.01 3.74 1dahA1 GLY 49 HA3 -0.05 0.22 0.81 -0.51 4.01 4.48 1dahA1 LEU 50 H -0.04 0.12 0.10 -0.55 8.37 7.99 1dahA1 LEU 50 HA -0.05 0.35 0.55 -0.75 4.35 4.45 1dahA1 LEU 50 HB2 -0.03 0.04 -0.04 -0.04 1.64 1.58 1dahA1 LEU 50 HB3 -0.01 -0.04 -0.27 -0.04 1.64 1.28 1dahA1 LEU 50 HG -0.02 -0.04 -0.00 -0.04 1.64 1.54 1dahA1 LEU 50 HD13 0.00 0.00 -0.12 -0.04 0.93 0.77 1dahA1 LEU 50 HD23 -0.00 0.01 -0.26 -0.04 0.89 0.59 1dahA1 ARG 51 H -0.08 0.57 0.24 -0.55 8.46 8.63 1dahA1 ARG 51 HA -0.38 0.19 0.75 -0.75 4.34 4.13 1dahA1 ARG 51 HB2 -0.14 -0.04 -0.04 -0.04 1.90 1.63 1dahA1 ARG 51 HB3 -0.28 -0.00 -0.10 -0.04 1.80 1.38 1dahA1 ARG 51 HG2 -0.28 0.13 -0.44 -0.04 1.67 1.05 1dahA1 ARG 51 HG3 -0.22 -0.04 -0.14 -0.04 1.67 1.23 1dahA1 ARG 51 HD2 -0.38 -0.04 -0.12 -0.04 3.22 2.64 1dahA1 ARG 51 HD3 -1.16 -0.03 -0.07 -0.04 3.22 1.91 1dahA1 ASN 52 H 0.26 0.23 0.06 -0.55 8.53 8.53 1dahA1 ASN 52 HA 0.06 0.21 0.83 -0.75 4.76 5.11 1dahA1 ASN 52 HB2 0.11 0.10 -0.17 -0.04 2.88 2.88 1dahA1 ASN 52 HB3 0.18 0.03 0.05 -0.04 2.79 3.01 1dahA1 ASN 52 HD21 0.05 -0.06 0.05 -0.04 7.03 7.03 1dahA1 ASN 52 HD22 0.07 0.45 -0.13 -0.04 7.74 8.09 1dahA1 SER 53 H 0.05 0.27 0.19 -0.55 8.46 8.42 1dahA1 SER 53 HA 0.05 0.12 0.40 -0.75 4.49 4.31 1dahA1 SER 53 HB2 0.03 0.03 0.00 -0.04 3.95 3.97 1dahA1 SER 53 HB3 0.03 0.07 0.11 -0.04 3.93 4.09 1dahA1 ASP 54 H 0.05 0.14 -0.07 -0.55 8.40 7.96 1dahA1 ASP 54 HA 0.03 0.06 0.39 -0.75 4.63 4.37 1dahA1 ASP 54 HB2 0.03 0.00 0.08 -0.04 2.71 2.78 1dahA1 ASP 54 HB3 0.02 0.09 -0.03 -0.04 2.70 2.73 1dahA1 ALA 55 H 0.07 0.06 -0.25 -0.55 8.40 7.74 1dahA1 ALA 55 HA 0.01 0.09 0.26 -0.75 4.34 3.95 1dahA1 ALA 55 HB3 0.01 0.05 -0.01 -0.04 1.41 1.41 1dahA1 LEU 56 H 0.15 0.38 -0.25 -0.55 8.37 8.10 1dahA1 LEU 56 HA 0.16 0.04 0.40 -0.75 4.35 4.19 1dahA1 LEU 56 HB2 0.08 0.10 0.13 -0.04 1.64 1.90 1dahA1 LEU 56 HB3 0.07 0.00 -0.02 -0.04 1.64 1.65 1dahA1 LEU 56 HG 0.17 0.07 -0.04 -0.04 1.64 1.80 1dahA1 LEU 56 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 1dahA1 LEU 56 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 1dahA1 ALA 57 H 0.06 0.42 -0.20 -0.55 8.40 8.12 1dahA1 ALA 57 HA 0.04 0.07 0.43 -0.75 4.34 4.11 1dahA1 ALA 57 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 1dahA1 LEU 58 H 0.04 0.41 -0.22 -0.55 8.37 8.05 1dahA1 LEU 58 HA 0.05 0.03 0.32 -0.75 4.35 4.00 1dahA1 LEU 58 HB2 0.03 0.11 0.06 -0.04 1.64 1.81 1dahA1 LEU 58 HB3 0.06 -0.06 -0.08 -0.04 1.64 1.51 1dahA1 LEU 58 HG 0.03 0.11 -0.10 -0.04 1.64 1.63 1dahA1 LEU 58 HD13 0.02 -0.03 -0.23 -0.04 0.93 0.65 1dahA1 LEU 58 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.76 1dahA1 GLN 59 H 0.05 0.55 -0.07 -0.55 8.47 8.45 1dahA1 GLN 59 HA 0.05 0.02 0.32 -0.75 4.36 3.99 1dahA1 GLN 59 HB2 0.05 -0.02 0.05 -0.04 2.15 2.19 1dahA1 GLN 59 HB3 0.09 0.02 0.16 -0.04 2.02 2.24 1dahA1 GLN 59 HG2 0.06 0.04 -0.18 -0.04 2.40 2.28 1dahA1 GLN 59 HG3 0.06 0.02 -0.03 -0.04 2.39 2.39 1dahA1 GLN 59 HE21 0.16 -0.21 0.02 -0.04 6.97 6.90 1dahA1 GLN 59 HE22 0.09 0.49 -0.02 -0.04 7.69 8.20 1dahA1 ARG 60 H 0.05 0.55 -0.12 -0.55 8.46 8.39 1dahA1 ARG 60 HA 0.04 0.09 0.51 -0.75 4.34 4.23 1dahA1 ARG 60 HB2 0.03 -0.05 0.13 -0.04 1.90 1.96 1dahA1 ARG 60 HB3 0.04 -0.09 0.10 -0.04 1.80 1.81 1dahA1 ARG 60 HG2 0.04 0.13 0.14 -0.04 1.67 1.93 1dahA1 ARG 60 HG3 0.03 0.08 -0.19 -0.04 1.67 1.55 1dahA1 ARG 60 HD2 0.02 -0.06 -0.07 -0.04 3.22 3.07 1dahA1 ARG 60 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.14 1dahA1 ASN 61 H 0.04 0.31 -0.47 -0.55 8.53 7.87 1dahA1 ASN 61 HA 0.02 0.18 1.01 -0.75 4.76 5.22 1dahA1 ASN 61 HB2 0.04 0.07 0.10 -0.04 2.88 3.05 1dahA1 ASN 61 HB3 0.03 -0.11 0.10 -0.04 2.79 2.76 1dahA1 ASN 61 HD21 0.02 0.05 0.01 -0.04 7.03 7.07 1dahA1 ASN 61 HD22 0.03 0.40 0.04 -0.04 7.74 8.17 1dahA1 SER 62 H 0.05 0.32 -0.14 -0.55 8.46 8.14 1dahA1 SER 62 HA 0.07 -0.06 0.44 -0.75 4.49 4.18 1dahA1 SER 62 HB2 0.05 0.22 0.17 -0.04 3.95 4.36 1dahA1 SER 62 HB3 0.07 0.07 0.16 -0.04 3.93 4.19 1dahA1 SER 63 H 0.06 0.05 0.21 -0.55 8.46 8.23 1dahA1 SER 63 HA 0.02 0.14 0.59 -0.75 4.49 4.49 1dahA1 SER 63 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 1dahA1 SER 63 HB3 0.01 0.03 0.14 -0.04 3.93 4.08 1dahA1 LEU 64 H 0.05 0.24 0.02 -0.55 8.37 8.13 1dahA1 LEU 64 HA 0.03 0.08 0.70 -0.75 4.35 4.41 1dahA1 LEU 64 HB2 0.04 -0.02 -0.08 -0.04 1.64 1.55 1dahA1 LEU 64 HB3 0.03 0.03 -0.04 -0.04 1.64 1.62 1dahA1 LEU 64 HG 0.06 -0.09 -0.05 -0.04 1.64 1.51 1dahA1 LEU 64 HD13 0.05 0.03 -0.27 -0.04 0.93 0.69 1dahA1 LEU 64 HD23 0.04 0.02 -0.02 -0.04 0.89 0.88 1dahA1 GLN 65 H 0.02 0.10 0.11 -0.55 8.47 8.16 1dahA1 GLN 65 HA 0.03 0.14 0.58 -0.75 4.36 4.35 1dahA1 GLN 65 HB2 0.02 -0.05 0.15 -0.04 2.15 2.23 1dahA1 GLN 65 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 1dahA1 GLN 65 HG2 0.02 0.09 0.02 -0.04 2.40 2.48 1dahA1 GLN 65 HG3 0.02 -0.04 0.06 -0.04 2.39 2.39 1dahA1 GLN 65 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1dahA1 GLN 65 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1dahA1 LEU 66 H 0.04 0.29 0.13 -0.55 8.37 8.28 1dahA1 LEU 66 HA 0.03 0.14 0.79 -0.75 4.35 4.55 1dahA1 LEU 66 HB2 0.04 0.00 -0.01 -0.04 1.64 1.62 1dahA1 LEU 66 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.59 1dahA1 LEU 66 HG 0.04 0.07 -0.52 -0.04 1.64 1.19 1dahA1 LEU 66 HD13 0.05 0.01 0.00 -0.04 0.93 0.96 1dahA1 LEU 66 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 1dahA1 ASP 67 H 0.03 0.14 0.09 -0.55 8.40 8.12 1dahA1 ASP 67 HA 0.06 0.13 0.55 -0.75 4.63 4.62 1dahA1 ASP 67 HB2 0.03 -0.06 0.01 -0.04 2.71 2.65 1dahA1 ASP 67 HB3 0.05 -0.05 0.05 -0.04 2.70 2.71 1dahA1 TYR 68 H 0.17 0.17 0.14 -0.55 8.29 8.22 1dahA1 TYR 68 HA 0.02 0.11 0.23 -0.75 4.56 4.16 1dahA1 TYR 68 HB2 0.01 0.03 0.11 -0.04 3.06 3.16 1dahA1 TYR 68 HB3 -0.00 -0.01 0.10 -0.04 2.98 3.03 1dahA1 TYR 68 HD2 -0.00 0.03 -0.15 -0.04 7.15 6.99 1dahA1 TYR 68 HE2 -0.01 0.03 -0.10 -0.04 6.85 6.73 1dahA1 ALA 69 H 0.12 0.07 -0.15 -0.55 8.40 7.89 1dahA1 ALA 69 HA -0.05 0.25 0.09 -0.75 4.34 3.87 1dahA1 ALA 69 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 1dahA1 THR 70 H -0.01 0.18 -0.56 -0.55 8.28 7.34 1dahA1 THR 70 HA 0.00 0.06 0.31 -0.75 4.39 4.01 1dahA1 THR 70 HB 0.00 0.10 0.04 -0.04 4.32 4.42 1dahA1 THR 70 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.14 1dahA1 VAL 71 H -0.09 0.28 -0.22 -0.55 8.24 7.66 1dahA1 VAL 71 HA 0.14 0.13 0.43 -0.75 4.13 4.08 1dahA1 VAL 71 HB -0.26 0.06 0.07 -0.04 2.12 1.95 1dahA1 VAL 71 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 1dahA1 VAL 71 HG23 0.01 0.04 -0.05 -0.04 0.95 0.90 1dahA1 ASN 72 H -0.29 0.42 -0.30 -0.55 8.53 7.81 1dahA1 ASN 72 HA -0.16 0.38 0.83 -0.75 4.76 5.05 1dahA1 ASN 72 HB2 -0.26 -0.08 -0.24 -0.04 2.88 2.25 1dahA1 ASN 72 HB3 -0.71 -0.06 -0.02 -0.04 2.79 1.96 1dahA1 ASN 72 HD21 0.01 0.13 -0.22 -0.04 7.03 6.91 1dahA1 ASN 72 HD22 -0.08 0.45 -0.17 -0.04 7.74 7.89 1dahA1 PRO 73 HA -0.15 0.05 0.68 -0.51 4.44 4.51 1dahA1 PRO 73 HB2 -0.45 -0.08 -0.01 -0.04 2.28 1.70 1dahA1 PRO 73 HB3 -0.16 -0.00 0.10 -0.04 2.02 1.92 1dahA1 PRO 73 HG2 -0.02 -0.03 0.10 -0.04 2.03 2.04 1dahA1 PRO 73 HG3 0.13 0.03 0.02 -0.04 2.03 2.18 1dahA1 PRO 73 HD2 -0.09 0.15 -0.05 -0.04 3.68 3.65 1dahA1 PRO 73 HD3 0.10 0.30 -0.38 -0.04 3.65 3.62 1dahA1 TYR 74 H -0.01 0.54 -0.01 -0.55 8.29 8.26 1dahA1 TYR 74 HA -0.23 0.13 0.83 -0.75 4.56 4.54 1dahA1 TYR 74 HB2 -0.05 0.09 0.29 -0.04 3.06 3.35 1dahA1 TYR 74 HB3 -0.08 -0.06 -0.01 -0.04 2.98 2.80 1dahA1 TYR 74 HD2 -0.11 0.09 -0.05 -0.04 7.15 7.04 1dahA1 TYR 74 HE2 -0.02 0.04 -0.04 -0.04 6.85 6.79 1dahA1 THR 75 H -0.28 0.26 0.09 -0.55 8.28 7.80 1dahA1 THR 75 HA -0.02 0.16 0.87 -0.75 4.39 4.65 1dahA1 THR 75 HB -0.05 -0.03 0.01 -0.04 4.32 4.21 1dahA1 THR 75 HG23 0.08 -0.00 -0.39 -0.04 1.22 0.86 1dahA1 PHE 76 H 0.15 0.67 0.21 -0.55 8.34 8.82 1dahA1 PHE 76 HA 0.04 0.17 0.89 -0.75 4.62 4.96 1dahA1 PHE 76 HB2 0.02 0.02 0.16 -0.04 3.15 3.31 1dahA1 PHE 76 HB3 0.01 -0.11 0.07 -0.04 3.06 3.00 1dahA1 PHE 76 HD2 0.02 0.05 -0.11 -0.04 7.28 7.20 1dahA1 PHE 76 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.24 1dahA1 PHE 76 HZ -0.04 0.15 -0.07 -0.04 7.32 7.32 1dahA1 ALA 77 H 0.15 0.20 0.12 -0.55 8.40 8.33 1dahA1 ALA 77 HA 0.06 0.08 0.56 -0.75 4.34 4.29 1dahA1 ALA 77 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 1dahA1 GLU 78 H 0.09 0.09 -0.01 -0.55 8.60 8.22 1dahA1 GLU 78 HA 0.03 0.19 0.24 -0.75 4.29 4.01 1dahA1 GLU 78 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 1dahA1 GLU 78 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 1dahA1 GLU 78 HG2 -0.00 -0.04 -0.36 -0.04 2.34 1.90 1dahA1 GLU 78 HG3 0.01 0.07 -0.05 -0.04 2.34 2.32 1dahA1 PRO 79 HA 0.04 0.13 0.28 -0.51 4.44 4.38 1dahA1 PRO 79 HB2 0.02 0.00 0.19 -0.04 2.28 2.46 1dahA1 PRO 79 HB3 0.03 0.04 0.15 -0.04 2.02 2.19 1dahA1 PRO 79 HG2 0.01 0.02 0.10 -0.04 2.03 2.13 1dahA1 PRO 79 HG3 0.02 0.05 0.12 -0.04 2.03 2.18 1dahA1 PRO 79 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 1dahA1 PRO 79 HD3 0.03 0.25 0.29 -0.04 3.65 4.18 1dahA1 THR 80 H -0.00 0.45 -0.01 -0.55 8.28 8.16 1dahA1 THR 80 HA -0.00 0.17 0.72 -0.75 4.39 4.52 1dahA1 THR 80 HB -0.02 0.03 -0.23 -0.04 4.32 4.06 1dahA1 THR 80 HG23 -0.07 0.05 -0.14 -0.04 1.22 1.01 1dahA1 SER 81 H -0.02 0.12 0.12 -0.55 8.46 8.14 1dahA1 SER 81 HA 0.03 0.15 0.55 -0.75 4.49 4.47 1dahA1 SER 81 HB2 0.07 0.04 0.15 -0.04 3.95 4.17 1dahA1 SER 81 HB3 -0.01 -0.09 0.11 -0.04 3.93 3.90 1dahA1 PRO 82 HA -0.25 0.04 0.23 -0.51 4.44 3.95 1dahA1 PRO 82 HB2 -0.07 0.12 0.10 -0.04 2.28 2.39 1dahA1 PRO 82 HB3 -0.05 0.04 0.03 -0.04 2.02 1.99 1dahA1 PRO 82 HG2 0.09 0.06 0.01 -0.04 2.03 2.14 1dahA1 PRO 82 HG3 0.06 0.03 0.01 -0.04 2.03 2.09 1dahA1 PRO 82 HD2 0.06 0.21 0.18 -0.04 3.68 4.09 1dahA1 PRO 82 HD3 0.04 0.09 0.26 -0.04 3.65 4.01 1dahA1 HIS 83 H 0.13 0.27 -0.24 -0.55 8.41 8.03 1dahA1 HIS 83 HA -0.16 0.20 0.23 -0.75 4.63 4.15 1dahA1 HIS 83 HB2 -0.08 -0.09 -0.34 -0.04 3.26 2.71 1dahA1 HIS 83 HB3 -0.09 0.06 -0.67 -0.04 3.20 2.45 1dahA1 HIS 83 HD2 -0.04 -0.03 -0.26 -0.04 6.97 6.59 1dahA1 HIS 83 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.63 1dahA1 ILE 84 H -0.43 0.38 -0.31 -0.55 8.25 7.33 1dahA1 ILE 84 HA -0.38 0.08 0.34 -0.75 4.18 3.46 1dahA1 ILE 84 HB -0.24 0.08 0.14 -0.04 1.89 1.82 1dahA1 ILE 84 HG12 -0.32 0.05 -0.02 -0.04 1.49 1.16 1dahA1 ILE 84 HG13 -0.84 -0.07 -0.03 -0.04 1.21 0.23 1dahA1 ILE 84 HG23 -0.14 0.01 -0.10 -0.04 0.93 0.66 1dahA1 ILE 84 HD13 -0.08 -0.02 0.03 -0.04 0.88 0.77 1dahA1 ILE 85 H -0.27 0.32 -0.07 -0.55 8.25 7.68 1dahA1 ILE 85 HA -0.15 0.04 0.34 -0.75 4.18 3.65 1dahA1 ILE 85 HB -0.15 -0.04 0.02 -0.04 1.89 1.68 1dahA1 ILE 85 HG12 0.02 -0.14 0.04 -0.04 1.49 1.37 1dahA1 ILE 85 HG13 -0.06 0.07 -0.04 -0.04 1.21 1.15 1dahA1 ILE 85 HG23 -0.59 0.05 -0.06 -0.04 0.93 0.29 1dahA1 ILE 85 HD13 -0.01 0.00 0.04 -0.04 0.88 0.87 1dahA1 SER 86 H -0.48 0.59 -0.20 -0.55 8.46 7.82 1dahA1 SER 86 HA -0.23 0.05 0.39 -0.75 4.49 3.95 1dahA1 SER 86 HB2 -0.43 -0.00 0.09 -0.04 3.95 3.57 1dahA1 SER 86 HB3 -0.24 0.05 0.14 -0.04 3.93 3.83 1dahA1 ALA 87 H -0.14 0.43 -0.18 -0.55 8.40 7.96 1dahA1 ALA 87 HA -0.03 -0.01 0.36 -0.75 4.34 3.91 1dahA1 ALA 87 HB3 -0.06 0.02 0.13 -0.04 1.41 1.45 1dahA1 GLN 88 H -0.10 0.44 -0.21 -0.55 8.47 8.05 1dahA1 GLN 88 HA -0.03 -0.01 0.35 -0.75 4.36 3.92 1dahA1 GLN 88 HB2 -0.07 0.04 0.08 -0.04 2.15 2.16 1dahA1 GLN 88 HB3 -0.06 0.11 0.17 -0.04 2.02 2.20 1dahA1 GLN 88 HG2 -0.02 -0.08 -0.03 -0.04 2.40 2.23 1dahA1 GLN 88 HG3 -0.01 0.04 -0.07 -0.04 2.39 2.30 1dahA1 GLN 88 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.85 1dahA1 GLN 88 HE22 -0.04 0.04 -0.00 -0.04 7.69 7.64 1dahA1 GLU 89 H -0.01 0.51 -0.17 -0.55 8.60 8.38 1dahA1 GLU 89 HA 0.04 0.10 0.70 -0.75 4.29 4.38 1dahA1 GLU 89 HB2 0.15 0.12 0.12 -0.04 2.09 2.44 1dahA1 GLU 89 HB3 0.15 -0.02 -0.03 -0.04 1.99 2.04 1dahA1 GLU 89 HG2 0.08 0.00 0.05 -0.04 2.34 2.43 1dahA1 GLU 89 HG3 0.07 -0.05 -0.02 -0.04 2.34 2.29 1dahA1 GLY 90 H 0.02 0.35 -0.23 -0.55 8.43 8.03 1dahA1 GLY 90 HA2 0.02 -0.02 0.28 -0.51 4.01 3.79 1dahA1 GLY 90 HA3 0.03 0.05 0.41 -0.51 4.01 3.99 1dahA1 ARG 91 H 0.09 0.37 -0.10 -0.55 8.46 8.27 1dahA1 ARG 91 HA 0.10 0.21 0.84 -0.75 4.34 4.74 1dahA1 ARG 91 HB2 0.16 0.06 -0.13 -0.04 1.90 1.94 1dahA1 ARG 91 HB3 0.36 -0.09 0.10 -0.04 1.80 2.13 1dahA1 ARG 91 HG2 0.26 0.07 -0.14 -0.04 1.67 1.82 1dahA1 ARG 91 HG3 0.13 0.03 0.04 -0.04 1.67 1.82 1dahA1 ARG 91 HD2 0.08 -0.07 -0.03 -0.04 3.22 3.16 1dahA1 ARG 91 HD3 0.10 0.02 0.00 -0.04 3.22 3.30 1dahA1 PRO 92 HA 0.00 -0.01 0.41 -0.51 4.44 4.33 1dahA1 PRO 92 HB2 0.01 -0.02 -0.17 -0.04 2.28 2.07 1dahA1 PRO 92 HB3 0.01 0.00 0.02 -0.04 2.02 2.01 1dahA1 PRO 92 HG2 0.06 0.01 0.03 -0.04 2.03 2.08 1dahA1 PRO 92 HG3 0.03 0.04 0.00 -0.04 2.03 2.06 1dahA1 PRO 92 HD2 0.07 0.23 0.10 -0.04 3.68 4.04 1dahA1 PRO 92 HD3 0.04 0.11 -0.20 -0.04 3.65 3.56 1dahA1 ILE 93 H -0.08 0.17 0.13 -0.55 8.25 7.92 1dahA1 ILE 93 HA -0.81 0.14 0.70 -0.75 4.18 3.45 1dahA1 ILE 93 HB -0.17 0.01 0.13 -0.04 1.89 1.82 1dahA1 ILE 93 HG12 -0.54 0.03 -0.04 -0.04 1.49 0.90 1dahA1 ILE 93 HG13 -0.16 0.08 -0.06 -0.04 1.21 1.04 1dahA1 ILE 93 HG23 -0.47 -0.02 -0.18 -0.04 0.93 0.22 1dahA1 ILE 93 HD13 -0.18 0.03 -0.03 -0.04 0.88 0.66 1dahA1 GLU 94 H 0.06 0.27 0.06 -0.55 8.60 8.44 1dahA1 GLU 94 HA -0.04 0.11 0.74 -0.75 4.29 4.35 1dahA1 GLU 94 HB2 0.07 0.15 -0.07 -0.04 2.09 2.20 1dahA1 GLU 94 HB3 0.16 0.01 0.11 -0.04 1.99 2.24 1dahA1 GLU 94 HG2 0.04 0.13 -0.03 -0.04 2.34 2.44 1dahA1 GLU 94 HG3 0.04 -0.36 -0.17 -0.04 2.34 1.80 1dahA1 SER 95 H -0.14 0.23 0.13 -0.55 8.46 8.13 1dahA1 SER 95 HA 0.08 0.08 0.33 -0.75 4.49 4.23 1dahA1 SER 95 HB2 -0.43 0.02 0.09 -0.04 3.95 3.59 1dahA1 SER 95 HB3 -0.14 -0.00 0.12 -0.04 3.93 3.87 1dahA1 LEU 96 H 0.02 0.08 -0.15 -0.55 8.37 7.77 1dahA1 LEU 96 HA 0.10 0.13 0.35 -0.75 4.35 4.18 1dahA1 LEU 96 HB2 0.03 -0.06 0.06 -0.04 1.64 1.63 1dahA1 LEU 96 HB3 0.04 0.08 -0.05 -0.04 1.64 1.67 1dahA1 LEU 96 HG 0.03 0.07 0.01 -0.04 1.64 1.71 1dahA1 LEU 96 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 1dahA1 LEU 96 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1dahA1 VAL 97 H 0.09 0.09 -0.32 -0.55 8.24 7.55 1dahA1 VAL 97 HA 0.06 0.08 0.45 -0.75 4.13 3.97 1dahA1 VAL 97 HB 0.23 0.05 0.13 -0.04 2.12 2.49 1dahA1 VAL 97 HG13 -0.13 0.03 -0.08 -0.04 0.97 0.75 1dahA1 VAL 97 HG23 0.06 -0.01 0.00 -0.04 0.95 0.97 1dahA1 MET 98 H 0.10 0.42 -0.07 -0.55 8.47 8.36 1dahA1 MET 98 HA 0.08 0.07 0.38 -0.75 4.52 4.30 1dahA1 MET 98 HB2 -0.37 0.06 0.09 -0.04 2.15 1.90 1dahA1 MET 98 HB3 -1.00 0.00 -0.04 -0.04 2.03 0.96 1dahA1 MET 98 HG2 -0.26 0.01 -0.06 -0.04 2.63 2.27 1dahA1 MET 98 HG3 -0.05 0.10 -0.06 -0.04 2.56 2.51 1dahA1 MET 98 HE3 -1.55 0.00 -0.07 -0.04 2.10 0.44 1dahA1 SER 99 H 0.33 0.55 -0.09 -0.55 8.46 8.70 1dahA1 SER 99 HA 0.52 0.06 0.47 -0.75 4.49 4.79 1dahA1 SER 99 HB2 0.23 0.01 0.13 -0.04 3.95 4.28 1dahA1 SER 99 HB3 0.18 0.01 -0.00 -0.04 3.93 4.08 1dahA1 ALA 100 H 0.13 0.56 -0.11 -0.55 8.40 8.43 1dahA1 ALA 100 HA 0.05 0.00 0.34 -0.75 4.34 3.98 1dahA1 ALA 100 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1dahA1 GLY 101 H 0.11 0.50 -0.27 -0.55 8.43 8.22 1dahA1 GLY 101 HA2 -0.03 -0.03 0.34 -0.51 4.01 3.78 1dahA1 GLY 101 HA3 0.07 0.10 0.30 -0.51 4.01 3.98 1dahA1 LEU 102 H 0.06 0.35 -0.22 -0.55 8.37 8.01 1dahA1 LEU 102 HA -0.46 0.02 0.41 -0.75 4.35 3.57 1dahA1 LEU 102 HB2 0.33 -0.01 0.09 -0.04 1.64 2.01 1dahA1 LEU 102 HB3 0.15 0.12 0.14 -0.04 1.64 2.02 1dahA1 LEU 102 HG 0.01 0.03 -0.21 -0.04 1.64 1.44 1dahA1 LEU 102 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 1dahA1 LEU 102 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 1dahA1 ARG 103 H 0.01 0.49 -0.10 -0.55 8.46 8.31 1dahA1 ARG 103 HA -0.02 0.06 0.39 -0.75 4.34 4.02 1dahA1 ARG 103 HB2 -0.00 0.08 0.07 -0.04 1.90 2.01 1dahA1 ARG 103 HB3 -0.00 -0.04 -0.00 -0.04 1.80 1.71 1dahA1 ARG 103 HG2 0.04 0.18 0.02 -0.04 1.67 1.86 1dahA1 ARG 103 HG3 0.02 -0.08 -0.02 -0.04 1.67 1.54 1dahA1 ARG 103 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1dahA1 ARG 103 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1dahA1 ALA 104 H -0.05 0.53 -0.18 -0.55 8.40 8.16 1dahA1 ALA 104 HA -0.02 -0.02 0.38 -0.75 4.34 3.92 1dahA1 ALA 104 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 1dahA1 LEU 105 H -0.14 0.50 -0.13 -0.55 8.37 8.06 1dahA1 LEU 105 HA -0.04 -0.03 0.40 -0.75 4.35 3.93 1dahA1 LEU 105 HB2 -0.18 0.18 0.14 -0.04 1.64 1.74 1dahA1 LEU 105 HB3 -0.05 -0.06 -0.07 -0.04 1.64 1.41 1dahA1 LEU 105 HG -0.21 0.12 0.03 -0.04 1.64 1.54 1dahA1 LEU 105 HD13 -0.19 -0.01 -0.15 -0.04 0.93 0.54 1dahA1 LEU 105 HD23 -0.01 -0.04 -0.08 -0.04 0.89 0.72 1dahA1 GLU 106 H -0.05 0.47 -0.22 -0.55 8.60 8.25 1dahA1 GLU 106 HA -0.00 0.13 0.47 -0.75 4.29 4.13 1dahA1 GLU 106 HB2 -0.03 0.07 0.17 -0.04 2.09 2.27 1dahA1 GLU 106 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1dahA1 GLU 106 HG2 -0.03 0.07 -0.00 -0.04 2.34 2.34 1dahA1 GLU 106 HG3 -0.04 -0.05 -0.03 -0.04 2.34 2.18 1dahA1 GLN 107 H -0.01 0.39 -0.41 -0.55 8.47 7.88 1dahA1 GLN 107 HA 0.00 0.03 0.43 -0.75 4.36 4.07 1dahA1 GLN 107 HB2 -0.00 0.07 0.03 -0.04 2.15 2.21 1dahA1 GLN 107 HB3 0.00 -0.11 0.07 -0.04 2.02 1.95 1dahA1 GLN 107 HG2 -0.00 -0.07 0.02 -0.04 2.40 2.31 1dahA1 GLN 107 HG3 -0.01 0.23 0.13 -0.04 2.39 2.70 1dahA1 GLN 107 HE21 -0.00 -0.08 -0.01 -0.04 6.97 6.83 1dahA1 GLN 107 HE22 -0.00 0.01 -0.06 -0.04 7.69 7.59 1dahA1 GLN 108 H 0.01 0.35 -0.26 -0.55 8.47 8.02 1dahA1 GLN 108 HA 0.02 0.17 0.99 -0.75 4.36 4.79 1dahA1 GLN 108 HB2 0.03 -0.07 0.01 -0.04 2.15 2.07 1dahA1 GLN 108 HB3 0.02 -0.06 -0.05 -0.04 2.02 1.89 1dahA1 GLN 108 HG2 0.00 0.12 0.09 -0.04 2.40 2.58 1dahA1 GLN 108 HG3 0.02 0.05 0.01 -0.04 2.39 2.43 1dahA1 GLN 108 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.88 1dahA1 GLN 108 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 1dahA1 ALA 109 H 0.03 0.52 0.18 -0.55 8.40 8.58 1dahA1 ALA 109 HA 0.08 0.14 0.95 -0.75 4.34 4.75 1dahA1 ALA 109 HB3 0.09 -0.00 -0.15 -0.04 1.41 1.31 1dahA1 ASP 110 H 0.17 0.33 0.29 -0.55 8.40 8.65 1dahA1 ASP 110 HA 0.10 0.35 1.11 -0.75 4.63 5.44 1dahA1 ASP 110 HB2 0.20 -0.02 0.21 -0.04 2.71 3.07 1dahA1 ASP 110 HB3 0.13 0.05 0.02 -0.04 2.70 2.86 1dahA1 TRP 111 H 0.26 0.38 0.05 -0.55 7.97 8.12 1dahA1 TRP 111 HA -0.09 0.19 0.73 -0.75 4.62 4.69 1dahA1 TRP 111 HB2 -0.23 -0.03 -0.19 -0.04 3.23 2.74 1dahA1 TRP 111 HB3 -0.04 -0.10 0.01 -0.04 3.23 3.06 1dahA1 TRP 111 HD1 -1.32 0.04 0.00 -0.04 7.22 5.90 1dahA1 TRP 111 HE1 -0.21 0.01 -0.06 -0.04 10.20 9.90 1dahA1 TRP 111 HE3 0.02 -0.07 -0.35 -0.04 7.59 7.15 1dahA1 TRP 111 HZ2 -0.24 -0.01 -0.13 -0.04 7.44 7.02 1dahA1 TRP 111 HZ3 0.02 -0.06 -0.26 -0.04 7.13 6.79 1dahA1 TRP 111 HH2 -0.09 -0.08 -0.22 -0.04 7.19 6.76 1dahA1 VAL 112 H -0.29 0.69 0.17 -0.55 8.24 8.26 1dahA1 VAL 112 HA 0.12 0.27 1.10 -0.75 4.13 4.86 1dahA1 VAL 112 HB -0.08 0.02 0.07 -0.04 2.12 2.09 1dahA1 VAL 112 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.75 1dahA1 VAL 112 HG23 0.01 0.00 -0.29 -0.04 0.95 0.63 1dahA1 LEU 113 H 0.15 0.60 0.34 -0.55 8.37 8.92 1dahA1 LEU 113 HA -0.03 0.19 0.96 -0.75 4.35 4.72 1dahA1 LEU 113 HB2 0.26 0.01 -0.06 -0.04 1.64 1.80 1dahA1 LEU 113 HB3 0.20 -0.04 0.15 -0.04 1.64 1.91 1dahA1 LEU 113 HG 0.06 0.06 -0.12 -0.04 1.64 1.60 1dahA1 LEU 113 HD13 0.20 0.00 -0.07 -0.04 0.93 1.03 1dahA1 LEU 113 HD23 0.06 -0.03 -0.34 -0.04 0.89 0.54 1dahA1 VAL 114 H 0.11 0.82 0.40 -0.55 8.24 9.02 1dahA1 VAL 114 HA 0.22 0.26 1.01 -0.75 4.13 4.86 1dahA1 VAL 114 HB 0.45 -0.03 0.14 -0.04 2.12 2.64 1dahA1 VAL 114 HG13 0.60 -0.02 -0.12 -0.04 0.97 1.39 1dahA1 VAL 114 HG23 0.38 0.01 -0.16 -0.04 0.95 1.14 1dahA1 GLU 115 H -0.01 0.77 0.44 -0.55 8.60 9.25 1dahA1 GLU 115 HA -0.31 0.09 0.96 -0.75 4.29 4.27 1dahA1 GLU 115 HB2 -0.05 -0.03 0.00 -0.04 2.09 1.98 1dahA1 GLU 115 HB3 -0.07 -0.01 0.17 -0.04 1.99 2.04 1dahA1 GLU 115 HG2 -0.14 0.24 -0.00 -0.04 2.34 2.39 1dahA1 GLU 115 HG3 -0.12 -0.02 -0.01 -0.04 2.34 2.15 1dahA1 GLY 116 H -0.72 0.43 0.22 -0.55 8.43 7.82 1dahA1 GLY 116 HA2 -0.55 0.11 0.75 -0.51 4.01 3.81 1dahA1 GLY 116 HA3 -0.60 0.01 0.35 -0.51 4.01 3.27 1dahA1 ALA 117 H -0.72 0.16 0.16 -0.55 8.40 7.46 1dahA1 ALA 117 HA -0.05 0.16 0.99 -0.75 4.34 4.69 1dahA1 ALA 117 HB3 0.14 0.04 0.06 -0.04 1.41 1.61 1dahA1 GLY 118 H -0.02 0.08 0.13 -0.55 8.43 8.07 1dahA1 GLY 118 HA2 0.01 -0.09 0.33 -0.51 4.01 3.75 1dahA1 GLY 118 HA3 0.02 0.02 0.42 -0.51 4.01 3.95 1dahA1 GLY 119 H 0.04 0.03 0.07 -0.55 8.43 8.03 1dahA1 GLY 119 HA2 0.06 0.20 0.70 -0.51 4.01 4.46 1dahA1 GLY 119 HA3 0.07 0.00 0.23 -0.51 4.01 3.81 1dahA1 TRP 120 H 0.25 0.20 0.14 -0.55 7.97 8.01 1dahA1 TRP 120 HA -0.02 0.12 0.17 -0.75 4.62 4.14 1dahA1 TRP 120 HB2 -0.12 0.06 0.12 -0.04 3.23 3.25 1dahA1 TRP 120 HB3 -0.27 -0.04 0.13 -0.04 3.23 3.01 1dahA1 TRP 120 HD1 -1.67 -0.02 -0.11 -0.04 7.22 5.38 1dahA1 TRP 120 HE1 -0.49 0.07 -0.13 -0.04 10.20 9.60 1dahA1 TRP 120 HE3 0.06 -0.06 -0.07 -0.04 7.59 7.48 1dahA1 TRP 120 HZ2 -0.12 0.10 -0.06 -0.04 7.44 7.32 1dahA1 TRP 120 HZ3 0.06 0.04 -0.12 -0.04 7.13 7.07 1dahA1 TRP 120 HH2 -0.12 0.12 -0.09 -0.04 7.19 7.06 1dahA1 PHE 121 H 0.24 0.07 -0.06 -0.55 8.34 8.03 1dahA1 PHE 121 HA -0.20 0.10 0.55 -0.75 4.62 4.31 1dahA1 PHE 121 HB2 0.08 -0.02 0.09 -0.04 3.15 3.26 1dahA1 PHE 121 HB3 0.00 0.03 0.16 -0.04 3.06 3.21 1dahA1 PHE 121 HD2 0.05 -0.04 -0.01 -0.04 7.28 7.23 1dahA1 PHE 121 HE2 0.14 0.03 -0.04 -0.04 7.38 7.47 1dahA1 PHE 121 HZ 0.21 0.08 -0.04 -0.04 7.32 7.52 1dahA1 THR 122 H 0.04 0.37 -0.38 -0.55 8.28 7.77 1dahA1 THR 122 HA 0.04 0.04 0.37 -0.75 4.39 4.09 1dahA1 THR 122 HB 0.15 0.02 0.19 -0.04 4.32 4.64 1dahA1 THR 122 HG23 0.10 -0.01 -0.07 -0.04 1.22 1.19 1dahA1 PRO 123 HA -0.18 0.04 0.71 -0.51 4.44 4.51 1dahA1 PRO 123 HB2 -0.82 -0.11 0.06 -0.04 2.28 1.36 1dahA1 PRO 123 HB3 -0.42 0.16 0.11 -0.04 2.02 1.84 1dahA1 PRO 123 HG2 -0.30 0.01 0.10 -0.04 2.03 1.79 1dahA1 PRO 123 HG3 -0.17 0.15 0.13 -0.04 2.03 2.11 1dahA1 PRO 123 HD2 -0.03 -0.02 0.25 -0.04 3.68 3.84 1dahA1 PRO 123 HD3 -0.02 0.16 0.28 -0.04 3.65 4.03 1dahA1 LEU 124 H -0.24 0.58 0.53 -0.55 8.37 8.68 1dahA1 LEU 124 HA -0.13 0.08 0.81 -0.75 4.35 4.36 1dahA1 LEU 124 HB2 -0.61 0.02 -0.06 -0.04 1.64 0.94 1dahA1 LEU 124 HB3 -0.26 0.01 -0.00 -0.04 1.64 1.34 1dahA1 LEU 124 HG -0.51 -0.01 -0.17 -0.04 1.64 0.90 1dahA1 LEU 124 HD13 -1.18 0.01 -0.19 -0.04 0.93 -0.47 1dahA1 LEU 124 HD23 -0.34 0.02 -0.08 -0.04 0.89 0.45 1dahA1 SER 125 H -0.04 0.49 0.38 -0.55 8.46 8.73 1dahA1 SER 125 HA 0.05 0.21 0.57 -0.75 4.49 4.57 1dahA1 SER 125 HB2 0.05 0.03 0.21 -0.04 3.95 4.20 1dahA1 SER 125 HB3 0.12 0.13 -0.09 -0.04 3.93 4.05 1dahA1 ASP 126 H 0.04 0.21 0.16 -0.55 8.40 8.26 1dahA1 ASP 126 HA -0.01 0.14 0.45 -0.75 4.63 4.46 1dahA1 ASP 126 HB2 0.02 0.00 0.10 -0.04 2.71 2.80 1dahA1 ASP 126 HB3 0.01 0.06 0.12 -0.04 2.70 2.85 1dahA1 THR 127 H 0.06 -0.03 -0.24 -0.55 8.28 7.52 1dahA1 THR 127 HA 0.02 0.24 0.76 -0.75 4.39 4.66 1dahA1 THR 127 HB 0.03 0.04 0.14 -0.04 4.32 4.49 1dahA1 THR 127 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 1dahA1 PHE 128 H 0.09 0.23 -0.12 -0.55 8.34 7.99 1dahA1 PHE 128 HA -0.03 0.19 0.86 -0.75 4.62 4.88 1dahA1 PHE 128 HB2 -0.03 0.11 -0.28 -0.04 3.15 2.91 1dahA1 PHE 128 HB3 -0.06 -0.13 0.01 -0.04 3.06 2.84 1dahA1 PHE 128 HD2 -0.06 0.01 -0.05 -0.04 7.28 7.15 1dahA1 PHE 128 HE2 -0.05 0.04 -0.17 -0.04 7.38 7.15 1dahA1 PHE 128 HZ -0.01 0.02 -0.08 -0.04 7.32 7.21 1dahA1 THR 129 H -0.11 0.22 0.18 -0.55 8.28 8.02 1dahA1 THR 129 HA -0.28 0.09 1.05 -0.75 4.39 4.50 1dahA1 THR 129 HB -0.03 0.11 -0.16 -0.04 4.32 4.20 1dahA1 THR 129 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.02 1dahA1 PHE 130 H -0.12 0.74 0.21 -0.55 8.34 8.62 1dahA1 PHE 130 HA -0.32 0.02 0.35 -0.75 4.62 3.92 1dahA1 PHE 130 HB2 -0.19 0.16 0.25 -0.04 3.15 3.33 1dahA1 PHE 130 HB3 -0.27 0.14 0.11 -0.04 3.06 2.99 1dahA1 PHE 130 HD2 -0.06 0.01 0.06 -0.04 7.28 7.24 1dahA1 PHE 130 HE2 0.03 0.06 -0.00 -0.04 7.38 7.43 1dahA1 PHE 130 HZ -0.11 0.07 0.05 -0.04 7.32 7.29 1dahA1 ALA 131 H -0.34 0.13 -0.15 -0.55 8.40 7.49 1dahA1 ALA 131 HA -1.17 0.09 0.26 -0.75 4.34 2.76 1dahA1 ALA 131 HB3 -0.69 0.03 -0.03 -0.04 1.41 0.68 1dahA1 ASP 132 H -0.12 0.12 -0.34 -0.55 8.40 7.51 1dahA1 ASP 132 HA 0.05 0.10 0.37 -0.75 4.63 4.40 1dahA1 ASP 132 HB2 0.16 0.10 0.18 -0.04 2.71 3.11 1dahA1 ASP 132 HB3 0.25 0.04 0.06 -0.04 2.70 3.01 1dahA1 TRP 133 H 0.09 0.29 -0.14 -0.55 7.97 7.67 1dahA1 TRP 133 HA 0.12 0.04 0.44 -0.75 4.62 4.47 1dahA1 TRP 133 HB2 0.11 -0.09 0.04 -0.04 3.23 3.25 1dahA1 TRP 133 HB3 -0.16 0.11 0.12 -0.04 3.23 3.26 1dahA1 TRP 133 HD1 0.14 -0.08 0.01 -0.04 7.22 7.26 1dahA1 TRP 133 HE1 0.09 0.01 -0.06 -0.04 10.20 10.19 1dahA1 TRP 133 HE3 0.07 0.01 -0.13 -0.04 7.59 7.50 1dahA1 TRP 133 HZ2 0.18 0.07 -0.29 -0.04 7.44 7.36 1dahA1 TRP 133 HZ3 0.32 0.01 -0.12 -0.04 7.13 7.29 1dahA1 TRP 133 HH2 0.32 0.06 -0.10 -0.04 7.19 7.42 1dahA1 VAL 134 H -0.06 0.47 -0.06 -0.55 8.24 8.04 1dahA1 VAL 134 HA -0.51 0.03 0.34 -0.75 4.13 3.23 1dahA1 VAL 134 HB -0.41 0.05 0.09 -0.04 2.12 1.81 1dahA1 VAL 134 HG13 -0.13 0.01 -0.13 -0.04 0.97 0.68 1dahA1 VAL 134 HG23 -0.98 0.01 -0.05 -0.04 0.95 -0.11 1dahA1 THR 135 H -0.09 0.53 -0.13 -0.55 8.28 8.05 1dahA1 THR 135 HA -0.01 0.08 0.39 -0.75 4.39 4.10 1dahA1 THR 135 HB 0.02 0.01 0.14 -0.04 4.32 4.45 1dahA1 THR 135 HG23 0.04 0.02 -0.02 -0.04 1.22 1.22 1dahA1 GLN 136 H -0.09 0.41 -0.20 -0.55 8.47 8.04 1dahA1 GLN 136 HA -0.07 -0.00 0.33 -0.75 4.36 3.87 1dahA1 GLN 136 HB2 -0.00 0.02 0.17 -0.04 2.15 2.30 1dahA1 GLN 136 HB3 -0.18 0.12 0.23 -0.04 2.02 2.15 1dahA1 GLN 136 HG2 -0.08 0.05 -0.04 -0.04 2.40 2.29 1dahA1 GLN 136 HG3 -0.01 -0.08 0.02 -0.04 2.39 2.28 1dahA1 GLN 136 HE21 0.31 -0.13 -0.03 -0.04 6.97 7.08 1dahA1 GLN 136 HE22 0.15 0.01 -0.03 -0.04 7.69 7.78 1dahA1 GLU 137 H -0.46 0.50 -0.16 -0.55 8.60 7.93 1dahA1 GLU 137 HA -0.26 0.06 0.50 -0.75 4.29 3.84 1dahA1 GLU 137 HB2 -0.75 0.01 0.07 -0.04 2.09 1.38 1dahA1 GLU 137 HB3 -0.42 -0.01 0.03 -0.04 1.99 1.55 1dahA1 GLU 137 HG2 -1.01 -0.01 -0.02 -0.04 2.34 1.26 1dahA1 GLU 137 HG3 -1.52 -0.08 -0.06 -0.04 2.34 0.63 1dahA1 GLN 138 H -0.16 0.39 -0.49 -0.55 8.47 7.67 1dahA1 GLN 138 HA -0.07 0.02 0.28 -0.75 4.36 3.83 1dahA1 GLN 138 HB2 -0.09 0.10 -0.09 -0.04 2.15 2.03 1dahA1 GLN 138 HB3 -0.06 -0.08 0.18 -0.04 2.02 2.02 1dahA1 GLN 138 HG2 -0.08 0.21 -0.11 -0.04 2.40 2.38 1dahA1 GLN 138 HG3 -0.05 -0.10 -0.04 -0.04 2.39 2.16 1dahA1 GLN 138 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 1dahA1 GLN 138 HE22 -0.03 0.43 0.15 -0.04 7.69 8.20 1dahA1 LEU 139 H -0.16 0.20 -0.19 -0.55 8.37 7.67 1dahA1 LEU 139 HA -0.10 0.21 0.53 -0.75 4.35 4.24 1dahA1 LEU 139 HB2 -0.10 -0.12 0.02 -0.04 1.64 1.40 1dahA1 LEU 139 HB3 0.05 0.01 -0.12 -0.04 1.64 1.54 1dahA1 LEU 139 HG -0.26 0.04 -0.19 -0.04 1.64 1.19 1dahA1 LEU 139 HD13 -0.11 -0.04 -0.12 -0.04 0.93 0.61 1dahA1 LEU 139 HD23 -0.07 0.02 -0.18 -0.04 0.89 0.61 1dahA1 PRO 140 HA 0.05 0.19 0.80 -0.51 4.44 4.96 1dahA1 PRO 140 HB2 0.12 -0.05 0.07 -0.04 2.28 2.38 1dahA1 PRO 140 HB3 0.02 0.00 0.17 -0.04 2.02 2.17 1dahA1 PRO 140 HG2 -0.20 0.07 0.29 -0.04 2.03 2.16 1dahA1 PRO 140 HG3 -0.15 0.02 0.19 -0.04 2.03 2.05 1dahA1 PRO 140 HD2 -0.16 0.08 0.26 -0.04 3.68 3.82 1dahA1 PRO 140 HD3 -0.11 0.28 0.31 -0.04 3.65 4.09 1dahA1 VAL 141 H 0.09 0.58 0.39 -0.55 8.24 8.75 1dahA1 VAL 141 HA 0.26 0.24 0.85 -0.75 4.13 4.73 1dahA1 VAL 141 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 1dahA1 VAL 141 HG13 0.20 -0.03 -0.22 -0.04 0.97 0.87 1dahA1 VAL 141 HG23 0.22 0.03 -0.13 -0.04 0.95 1.03 1dahA1 ILE 142 H 0.14 0.75 0.41 -0.55 8.25 9.00 1dahA1 ILE 142 HA 0.08 0.24 0.86 -0.75 4.18 4.60 1dahA1 ILE 142 HB 0.04 -0.02 0.04 -0.04 1.89 1.91 1dahA1 ILE 142 HG12 -0.03 0.04 -0.20 -0.04 1.49 1.26 1dahA1 ILE 142 HG13 0.06 -0.01 -0.33 -0.04 1.21 0.89 1dahA1 ILE 142 HG23 0.03 -0.02 -0.34 -0.04 0.93 0.56 1dahA1 ILE 142 HD13 -0.22 -0.00 -0.19 -0.04 0.88 0.42 1dahA1 LEU 143 H 0.12 0.63 0.31 -0.55 8.37 8.89 1dahA1 LEU 143 HA 0.07 0.15 0.86 -0.75 4.35 4.67 1dahA1 LEU 143 HB2 0.00 0.02 -0.08 -0.04 1.64 1.54 1dahA1 LEU 143 HB3 0.10 0.05 0.11 -0.04 1.64 1.86 1dahA1 LEU 143 HG 0.06 -0.07 -0.40 -0.04 1.64 1.19 1dahA1 LEU 143 HD13 0.00 -0.01 -0.26 -0.04 0.93 0.62 1dahA1 LEU 143 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.68 1dahA1 VAL 144 H 0.06 0.76 0.37 -0.55 8.24 8.89 1dahA1 VAL 144 HA 0.14 0.21 1.03 -0.75 4.13 4.76 1dahA1 VAL 144 HB 0.04 -0.09 0.09 -0.04 2.12 2.12 1dahA1 VAL 144 HG13 0.06 -0.02 -0.35 -0.04 0.97 0.63 1dahA1 VAL 144 HG23 0.04 0.03 -0.15 -0.04 0.95 0.83 1dahA1 VAL 145 H 0.24 0.79 0.29 -0.55 8.24 9.00 1dahA1 VAL 145 HA 0.11 0.02 0.91 -0.75 4.13 4.41 1dahA1 VAL 145 HB 0.41 0.02 0.10 -0.04 2.12 2.60 1dahA1 VAL 145 HG13 0.06 -0.00 -0.19 -0.04 0.97 0.80 1dahA1 VAL 145 HG23 0.03 0.03 -0.20 -0.04 0.95 0.77 1dahA1 GLY 146 H 0.09 0.06 0.14 -0.55 8.43 8.17 1dahA1 GLY 146 HA2 0.10 0.28 0.83 -0.51 4.01 4.70 1dahA1 GLY 146 HA3 0.08 -0.01 0.38 -0.51 4.01 3.96 1dahA1 VAL 147 H 0.11 0.57 0.30 -0.55 8.24 8.67 1dahA1 VAL 147 HA 0.10 0.01 0.47 -0.75 4.13 3.96 1dahA1 VAL 147 HB 0.13 -0.01 0.17 -0.04 2.12 2.36 1dahA1 VAL 147 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.87 1dahA1 VAL 147 HG23 0.18 0.03 -0.07 -0.04 0.95 1.05 1dahA1 LYS 148 H 0.01 0.31 0.30 -0.55 8.42 8.48 1dahA1 LYS 148 HA -0.13 0.07 0.49 -0.75 4.32 4.00 1dahA1 LYS 148 HB2 -0.03 0.00 0.06 -0.04 1.87 1.87 1dahA1 LYS 148 HB3 -0.01 0.08 -0.14 -0.04 1.79 1.68 1dahA1 LYS 148 HG2 0.05 0.09 -0.31 -0.04 1.46 1.24 1dahA1 LYS 148 HG3 0.04 -0.12 -0.20 -0.04 1.46 1.14 1dahA1 LYS 148 HD2 0.08 -0.03 -0.12 -0.04 1.69 1.58 1dahA1 LYS 148 HD3 0.03 0.04 -0.07 -0.04 1.68 1.63 1dahA1 LYS 148 HE2 0.03 0.01 -0.09 -0.04 2.99 2.91 1dahA1 LYS 148 HE3 0.05 -0.04 -0.10 -0.04 2.99 2.86 1dahA1 LEU 149 H -0.12 0.18 0.13 -0.55 8.37 8.01 1dahA1 LEU 149 HA -0.03 -0.02 0.53 -0.75 4.35 4.07 1dahA1 LEU 149 HB2 -0.10 -0.00 0.16 -0.04 1.64 1.65 1dahA1 LEU 149 HB3 -0.04 0.06 0.17 -0.04 1.64 1.78 1dahA1 LEU 149 HG 0.04 -0.02 0.04 -0.04 1.64 1.65 1dahA1 LEU 149 HD13 0.05 0.00 0.04 -0.04 0.93 0.99 1dahA1 LEU 149 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87 1dahA1 GLY 150 H 0.11 0.08 0.24 -0.55 8.43 8.32 1dahA1 GLY 150 HA2 -0.08 0.01 0.37 -0.51 4.01 3.81 1dahA1 GLY 150 HA3 -0.07 0.26 0.71 -0.51 4.01 4.40 1dahA1 CYS 151 H 0.10 0.51 -0.01 -0.55 8.50 8.55 1dahA1 CYS 151 HA 0.08 0.08 0.39 -0.75 4.58 4.38 1dahA1 CYS 151 HB2 0.09 -0.00 0.08 -0.04 2.97 3.10 1dahA1 CYS 151 HB3 0.09 0.11 0.18 -0.04 2.97 3.30 1dahA1 ILE 152 H 0.06 0.04 -0.09 -0.55 8.25 7.70 1dahA1 ILE 152 HA -0.11 0.14 0.38 -0.75 4.18 3.84 1dahA1 ILE 152 HB -0.11 -0.08 0.08 -0.04 1.89 1.74 1dahA1 ILE 152 HG12 -0.25 0.09 -0.00 -0.04 1.49 1.29 1dahA1 ILE 152 HG13 -0.17 -0.13 0.07 -0.04 1.21 0.95 1dahA1 ILE 152 HG23 -0.14 0.04 -0.12 -0.04 0.93 0.66 1dahA1 ILE 152 HD13 -0.54 0.02 0.01 -0.04 0.88 0.32 1dahA1 ASN 153 H -0.09 0.05 -0.17 -0.55 8.53 7.77 1dahA1 ASN 153 HA -0.06 0.09 0.33 -0.75 4.76 4.36 1dahA1 ASN 153 HB2 -0.09 -0.01 0.10 -0.04 2.88 2.84 1dahA1 ASN 153 HB3 -0.21 0.08 0.15 -0.04 2.79 2.77 1dahA1 ASN 153 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 1dahA1 ASN 153 HD22 -0.27 0.02 -0.01 -0.04 7.74 7.44 1dahA1 HIS 154 H -0.12 0.36 -0.11 -0.55 8.41 8.00 1dahA1 HIS 154 HA -0.00 0.02 0.39 -0.75 4.63 4.28 1dahA1 HIS 154 HB2 0.01 0.00 0.16 -0.04 3.26 3.39 1dahA1 HIS 154 HB3 0.01 0.06 0.16 -0.04 3.20 3.39 1dahA1 HIS 154 HD2 0.03 -0.03 -0.02 -0.04 6.97 6.91 1dahA1 HIS 154 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.71 1dahA1 ALA 155 H -0.01 0.54 -0.22 -0.55 8.40 8.16 1dahA1 ALA 155 HA -0.06 -0.03 0.34 -0.75 4.34 3.83 1dahA1 ALA 155 HB3 -0.18 0.01 0.09 -0.04 1.41 1.28 1dahA1 MET 156 H -0.08 0.54 -0.07 -0.55 8.47 8.31 1dahA1 MET 156 HA -0.13 0.10 0.49 -0.75 4.52 4.23 1dahA1 MET 156 HB2 -0.07 0.05 0.16 -0.04 2.15 2.24 1dahA1 MET 156 HB3 -0.07 -0.03 0.00 -0.04 2.03 1.89 1dahA1 MET 156 HG2 -0.15 -0.05 -0.08 -0.04 2.63 2.31 1dahA1 MET 156 HG3 -0.12 -0.06 -0.01 -0.04 2.56 2.33 1dahA1 MET 156 HE3 -0.11 -0.02 0.08 -0.04 2.10 2.01 1dahA1 LEU 157 H -0.02 0.55 -0.04 -0.55 8.37 8.31 1dahA1 LEU 157 HA -0.01 0.03 0.47 -0.75 4.35 4.08 1dahA1 LEU 157 HB2 0.06 0.10 0.19 -0.04 1.64 1.95 1dahA1 LEU 157 HB3 0.07 -0.06 0.01 -0.04 1.64 1.62 1dahA1 LEU 157 HG 0.03 0.08 0.07 -0.04 1.64 1.78 1dahA1 LEU 157 HD13 0.14 -0.03 -0.05 -0.04 0.93 0.96 1dahA1 LEU 157 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 1dahA1 THR 158 H -0.05 0.53 -0.11 -0.55 8.28 8.11 1dahA1 THR 158 HA -0.22 -0.06 0.40 -0.75 4.39 3.76 1dahA1 THR 158 HB -0.10 0.12 0.14 -0.04 4.32 4.43 1dahA1 THR 158 HG23 -0.17 -0.03 -0.06 -0.04 1.22 0.92 1dahA1 ALA 159 H -0.16 0.61 -0.07 -0.55 8.40 8.23 1dahA1 ALA 159 HA -0.23 -0.03 0.31 -0.75 4.34 3.64 1dahA1 ALA 159 HB3 -0.17 0.03 0.11 -0.04 1.41 1.35 1dahA1 GLN 160 H -0.17 0.54 -0.17 -0.55 8.47 8.12 1dahA1 GLN 160 HA -0.31 0.07 0.52 -0.75 4.36 3.89 1dahA1 GLN 160 HB2 -0.11 0.07 0.16 -0.04 2.15 2.23 1dahA1 GLN 160 HB3 -0.28 -0.07 -0.01 -0.04 2.02 1.63 1dahA1 GLN 160 HG2 -0.17 -0.01 0.05 -0.04 2.40 2.22 1dahA1 GLN 160 HG3 -0.12 0.18 0.11 -0.04 2.39 2.52 1dahA1 GLN 160 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.84 1dahA1 GLN 160 HE22 -0.07 0.05 0.01 -0.04 7.69 7.65 1dahA1 VAL 161 H -0.19 0.49 -0.06 -0.55 8.24 7.93 1dahA1 VAL 161 HA 0.06 0.02 0.48 -0.75 4.13 3.93 1dahA1 VAL 161 HB -0.26 0.14 0.21 -0.04 2.12 2.18 1dahA1 VAL 161 HG13 -0.12 -0.03 -0.09 -0.04 0.97 0.69 1dahA1 VAL 161 HG23 0.19 -0.02 0.04 -0.04 0.95 1.12 1dahA1 ILE 162 H -0.50 0.54 -0.13 -0.55 8.25 7.61 1dahA1 ILE 162 HA -0.46 -0.02 0.26 -0.75 4.18 3.21 1dahA1 ILE 162 HB -0.43 0.14 0.11 -0.04 1.89 1.66 1dahA1 ILE 162 HG12 -2.11 -0.04 -0.05 -0.04 1.49 -0.75 1dahA1 ILE 162 HG13 -1.55 -0.02 0.02 -0.04 1.21 -0.38 1dahA1 ILE 162 HG23 -0.26 0.02 -0.25 -0.04 0.93 0.40 1dahA1 ILE 162 HD13 -0.59 -0.02 -0.16 -0.04 0.88 0.07 1dahA1 GLN 163 H -0.25 0.45 -0.11 -0.55 8.47 8.02 1dahA1 GLN 163 HA -0.09 0.17 0.38 -0.75 4.36 4.07 1dahA1 GLN 163 HB2 -0.25 0.07 0.20 -0.04 2.15 2.13 1dahA1 GLN 163 HB3 -0.11 -0.05 0.04 -0.04 2.02 1.85 1dahA1 GLN 163 HG2 -0.09 0.01 0.10 -0.04 2.40 2.38 1dahA1 GLN 163 HG3 -0.15 0.08 0.14 -0.04 2.39 2.42 1dahA1 GLN 163 HE21 -0.11 -0.05 -0.00 -0.04 6.97 6.76 1dahA1 GLN 163 HE22 -0.18 0.08 -0.11 -0.04 7.69 7.44 1dahA1 HIS 164 H -0.25 0.61 -0.10 -0.55 8.41 8.12 1dahA1 HIS 164 HA -0.00 0.01 0.48 -0.75 4.63 4.35 1dahA1 HIS 164 HB2 0.02 0.09 0.13 -0.04 3.26 3.46 1dahA1 HIS 164 HB3 0.03 -0.09 0.07 -0.04 3.20 3.17 1dahA1 HIS 164 HD2 -0.01 -0.00 0.02 -0.04 6.97 6.94 1dahA1 HIS 164 HE1 -0.00 -0.08 -0.04 -0.04 7.75 7.59 1dahA1 ALA 165 H 0.04 0.42 -0.38 -0.55 8.40 7.93 1dahA1 ALA 165 HA 0.11 0.01 0.59 -0.75 4.34 4.29 1dahA1 ALA 165 HB3 0.15 -0.00 0.10 -0.04 1.41 1.61 1dahA1 GLY 166 H 0.03 0.51 -0.46 -0.55 8.43 7.97 1dahA1 GLY 166 HA2 0.02 0.01 0.29 -0.51 4.01 3.82 1dahA1 GLY 166 HA3 0.02 0.00 0.42 -0.51 4.01 3.95 1dahA1 LEU 167 H -0.01 0.31 -0.15 -0.55 8.37 7.98 1dahA1 LEU 167 HA 0.00 0.18 0.78 -0.75 4.35 4.55 1dahA1 LEU 167 HB2 -0.02 -0.05 -0.09 -0.04 1.64 1.44 1dahA1 LEU 167 HB3 0.03 0.09 -0.05 -0.04 1.64 1.67 1dahA1 LEU 167 HG 0.08 0.07 -0.25 -0.04 1.64 1.49 1dahA1 LEU 167 HD13 0.26 -0.04 -0.12 -0.04 0.93 0.98 1dahA1 LEU 167 HD23 0.02 0.05 -0.10 -0.04 0.89 0.81 1dahA1 THR 168 H 0.00 0.19 0.08 -0.55 8.28 7.99 1dahA1 THR 168 HA -0.01 0.14 0.78 -0.75 4.39 4.55 1dahA1 THR 168 HB 0.02 -0.07 0.11 -0.04 4.32 4.35 1dahA1 THR 168 HG23 0.03 0.00 -0.21 -0.04 1.22 1.00 1dahA1 LEU 169 H -0.02 0.26 0.12 -0.55 8.37 8.18 1dahA1 LEU 169 HA -0.00 0.09 0.80 -0.75 4.35 4.49 1dahA1 LEU 169 HB2 -0.09 -0.01 0.06 -0.04 1.64 1.57 1dahA1 LEU 169 HB3 -0.03 0.10 0.17 -0.04 1.64 1.84 1dahA1 LEU 169 HG 0.02 -0.01 -0.16 -0.04 1.64 1.45 1dahA1 LEU 169 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.74 1dahA1 LEU 169 HD23 -0.09 0.01 -0.09 -0.04 0.89 0.67 1dahA1 ALA 170 H 0.07 0.50 0.18 -0.55 8.40 8.60 1dahA1 ALA 170 HA 0.07 0.08 0.47 -0.75 4.34 4.21 1dahA1 ALA 170 HB3 0.12 -0.02 -0.05 -0.04 1.41 1.42 1dahA1 GLY 171 H 0.09 0.26 0.09 -0.55 8.43 8.32 1dahA1 GLY 171 HA2 0.14 0.10 0.27 -0.51 4.01 4.02 1dahA1 GLY 171 HA3 0.05 0.08 0.36 -0.51 4.01 3.99 1dahA1 TRP 172 H 0.06 0.62 0.30 -0.55 7.97 8.40 1dahA1 TRP 172 HA -0.01 0.15 0.96 -0.75 4.62 4.97 1dahA1 TRP 172 HB2 -0.00 0.01 0.08 -0.04 3.23 3.28 1dahA1 TRP 172 HB3 -0.02 -0.00 -0.16 -0.04 3.23 3.01 1dahA1 TRP 172 HD1 -0.01 0.16 -0.38 -0.04 7.22 6.94 1dahA1 TRP 172 HE1 -0.01 0.12 -0.07 -0.04 10.20 10.20 1dahA1 TRP 172 HE3 0.01 0.06 -0.31 -0.04 7.59 7.31 1dahA1 TRP 172 HZ2 -0.01 0.02 -0.16 -0.04 7.44 7.25 1dahA1 TRP 172 HZ3 0.02 -0.07 -0.12 -0.04 7.13 6.92 1dahA1 TRP 172 HH2 -0.00 -0.04 -0.06 -0.04 7.19 7.04 1dahA1 VAL 173 H 0.22 0.59 0.33 -0.55 8.24 8.83 1dahA1 VAL 173 HA -0.25 0.20 0.97 -0.75 4.13 4.30 1dahA1 VAL 173 HB 0.04 -0.09 0.01 -0.04 2.12 2.04 1dahA1 VAL 173 HG13 -0.02 0.01 -0.29 -0.04 0.97 0.63 1dahA1 VAL 173 HG23 -0.03 0.01 -0.29 -0.04 0.95 0.60 1dahA1 ALA 174 H -0.28 0.54 0.30 -0.55 8.40 8.41 1dahA1 ALA 174 HA 0.27 0.15 0.83 -0.75 4.34 4.84 1dahA1 ALA 174 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1dahA1 ASN 175 H 0.13 0.69 0.34 -0.55 8.53 9.15 1dahA1 ASN 175 HA 0.03 0.20 1.03 -0.75 4.76 5.27 1dahA1 ASN 175 HB2 0.06 -0.03 -0.14 -0.04 2.88 2.73 1dahA1 ASN 175 HB3 0.08 0.01 0.08 -0.04 2.79 2.91 1dahA1 ASN 175 HD21 0.04 -0.07 -0.12 -0.04 7.03 6.84 1dahA1 ASN 175 HD22 0.05 0.40 0.15 -0.04 7.74 8.30 1dahA1 ASP 176 H 0.05 0.80 0.14 -0.55 8.40 8.84 1dahA1 ASP 176 HA 0.11 -0.02 0.85 -0.75 4.63 4.82 1dahA1 ASP 176 HB2 0.09 -0.03 0.12 -0.04 2.71 2.86 1dahA1 ASP 176 HB3 0.09 0.10 0.10 -0.04 2.70 2.94 1dahA1 VAL 177 H 0.09 0.21 0.21 -0.55 8.24 8.21 1dahA1 VAL 177 HA 0.18 0.09 0.46 -0.75 4.13 4.11 1dahA1 VAL 177 HB 0.08 -0.00 0.03 -0.04 2.12 2.19 1dahA1 VAL 177 HG13 0.08 0.01 -0.10 -0.04 0.97 0.92 1dahA1 VAL 177 HG23 0.05 -0.00 -0.10 -0.04 0.95 0.86 1dahA1 THR 178 H 0.01 0.11 -0.07 -0.55 8.28 7.77 1dahA1 THR 178 HA -0.27 0.21 0.83 -0.75 4.39 4.41 1dahA1 THR 178 HB -0.24 0.04 0.08 -0.04 4.32 4.16 1dahA1 THR 178 HG23 -0.07 -0.03 -0.10 -0.04 1.22 0.99 1dahA1 PRO 179 HA -0.60 0.08 0.50 -0.51 4.44 3.91 1dahA1 PRO 179 HB2 -0.47 0.04 -0.03 -0.04 2.28 1.78 1dahA1 PRO 179 HB3 -0.67 0.04 0.11 -0.04 2.02 1.46 1dahA1 PRO 179 HG2 -0.78 0.03 0.06 -0.04 2.03 1.30 1dahA1 PRO 179 HG3 -2.65 0.04 0.05 -0.04 2.03 -0.58 1dahA1 PRO 179 HD2 -0.52 0.08 0.15 -0.04 3.68 3.35 1dahA1 PRO 179 HD3 -0.95 0.17 0.17 -0.04 3.65 3.00 1dahA1 PRO 180 HA -0.18 -0.05 0.51 -0.51 4.44 4.21 1dahA1 PRO 180 HB2 -0.09 0.01 0.12 -0.04 2.28 2.28 1dahA1 PRO 180 HB3 -0.11 0.02 0.10 -0.04 2.02 2.00 1dahA1 PRO 180 HG2 -0.04 0.05 0.11 -0.04 2.03 2.11 1dahA1 PRO 180 HG3 -0.10 0.04 0.12 -0.04 2.03 2.04 1dahA1 PRO 180 HD2 -0.14 0.10 0.21 -0.04 3.68 3.81 1dahA1 PRO 180 HD3 -0.06 0.12 0.23 -0.04 3.65 3.90 1dahA1 GLY 181 H -0.07 0.06 0.20 -0.55 8.43 8.07 1dahA1 GLY 181 HA2 -0.08 0.24 0.84 -0.51 4.01 4.50 1dahA1 GLY 181 HA3 -0.07 -0.02 0.29 -0.51 4.01 3.70 1dahA1 LYS 182 H -0.03 0.16 0.13 -0.55 8.42 8.13 1dahA1 LYS 182 HA 0.00 0.13 0.25 -0.75 4.32 3.95 1dahA1 LYS 182 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 1dahA1 LYS 182 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.85 1dahA1 LYS 182 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.23 1dahA1 LYS 182 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1dahA1 LYS 182 HD2 -0.00 0.03 0.02 -0.04 1.69 1.69 1dahA1 LYS 182 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1dahA1 LYS 182 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.90 1dahA1 LYS 182 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1dahA1 ARG 183 H 0.00 0.09 -0.10 -0.55 8.46 7.91 1dahA1 ARG 183 HA 0.07 0.29 0.98 -0.75 4.34 4.93 1dahA1 ARG 183 HB2 0.10 0.00 0.10 -0.04 1.90 2.06 1dahA1 ARG 183 HB3 0.19 -0.05 0.17 -0.04 1.80 2.07 1dahA1 ARG 183 HG2 0.04 -0.06 -0.13 -0.04 1.67 1.48 1dahA1 ARG 183 HG3 0.08 0.04 -0.01 -0.04 1.67 1.74 1dahA1 ARG 183 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.21 1dahA1 ARG 183 HD3 0.05 0.13 -0.15 -0.04 3.22 3.20 1dahA1 HIS 184 H 0.13 0.45 -0.34 -0.55 8.41 8.10 1dahA1 HIS 184 HA 0.03 0.03 0.19 -0.75 4.63 4.13 1dahA1 HIS 184 HB2 -0.01 0.05 0.12 -0.04 3.26 3.38 1dahA1 HIS 184 HB3 0.02 0.02 0.13 -0.04 3.20 3.32 1dahA1 HIS 184 HD2 0.03 0.02 -0.13 -0.04 6.97 6.85 1dahA1 HIS 184 HE1 0.04 0.02 -0.05 -0.04 7.75 7.71 1dahA1 ALA 185 H 0.12 0.19 -0.03 -0.55 8.40 8.14 1dahA1 ALA 185 HA 0.01 0.10 0.36 -0.75 4.34 4.06 1dahA1 ALA 185 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 1dahA1 GLU 186 H 0.07 0.13 -0.29 -0.55 8.60 7.95 1dahA1 GLU 186 HA 0.01 0.10 0.44 -0.75 4.29 4.08 1dahA1 GLU 186 HB2 0.08 0.04 0.07 -0.04 2.09 2.23 1dahA1 GLU 186 HB3 -0.00 0.02 0.01 -0.04 1.99 1.97 1dahA1 GLU 186 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 1dahA1 GLU 186 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 1dahA1 TYR 187 H 0.19 0.48 -0.12 -0.55 8.29 8.29 1dahA1 TYR 187 HA -0.04 -0.00 0.49 -0.75 4.56 4.25 1dahA1 TYR 187 HB2 -0.07 0.20 0.14 -0.04 3.06 3.30 1dahA1 TYR 187 HB3 -0.07 -0.00 -0.04 -0.04 2.98 2.83 1dahA1 TYR 187 HD2 -0.02 0.07 -0.01 -0.04 7.15 7.14 1dahA1 TYR 187 HE2 -0.03 -0.07 0.03 -0.04 6.85 6.74 1dahA1 MET 188 H -0.03 0.59 -0.04 -0.55 8.47 8.43 1dahA1 MET 188 HA 0.14 -0.00 0.39 -0.75 4.52 4.29 1dahA1 MET 188 HB2 -0.04 0.08 0.15 -0.04 2.15 2.30 1dahA1 MET 188 HB3 0.05 0.02 0.01 -0.04 2.03 2.06 1dahA1 MET 188 HG2 -0.42 0.06 0.04 -0.04 2.63 2.26 1dahA1 MET 188 HG3 -0.18 -0.01 -0.03 -0.04 2.56 2.29 1dahA1 MET 188 HE3 0.03 0.01 -0.03 -0.04 2.10 2.08 1dahA1 THR 189 H 0.01 0.47 -0.13 -0.55 8.28 8.09 1dahA1 THR 189 HA 0.04 0.04 0.42 -0.75 4.39 4.14 1dahA1 THR 189 HB -0.01 0.05 0.17 -0.04 4.32 4.49 1dahA1 THR 189 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.14 1dahA1 THR 190 H -0.07 0.56 -0.07 -0.55 8.28 8.15 1dahA1 THR 190 HA -0.08 0.04 0.43 -0.75 4.39 4.03 1dahA1 THR 190 HB -0.25 0.02 0.13 -0.04 4.32 4.18 1dahA1 THR 190 HG23 -0.17 -0.02 -0.07 -0.04 1.22 0.91 1dahA1 LEU 191 H -0.08 0.55 -0.12 -0.55 8.37 8.18 1dahA1 LEU 191 HA -0.28 -0.01 0.43 -0.75 4.35 3.73 1dahA1 LEU 191 HB2 0.05 0.11 0.13 -0.04 1.64 1.88 1dahA1 LEU 191 HB3 -0.71 -0.01 -0.02 -0.04 1.64 0.86 1dahA1 LEU 191 HG -0.10 0.04 0.01 -0.04 1.64 1.55 1dahA1 LEU 191 HD13 0.13 -0.03 -0.16 -0.04 0.93 0.83 1dahA1 LEU 191 HD23 -0.25 -0.03 -0.10 -0.04 0.89 0.47 1dahA1 THR 192 H 0.11 0.49 -0.14 -0.55 8.28 8.20 1dahA1 THR 192 HA 0.39 0.03 0.32 -0.75 4.39 4.38 1dahA1 THR 192 HB 0.10 0.07 0.16 -0.04 4.32 4.61 1dahA1 THR 192 HG23 0.13 -0.02 -0.02 -0.04 1.22 1.27 1dahA1 ARG 193 H -0.00 0.41 -0.19 -0.55 8.46 8.13 1dahA1 ARG 193 HA 0.00 0.02 0.42 -0.75 4.34 4.03 1dahA1 ARG 193 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.94 1dahA1 ARG 193 HB3 -0.04 0.07 0.19 -0.04 1.80 1.97 1dahA1 ARG 193 HG2 -0.04 0.02 -0.12 -0.04 1.67 1.49 1dahA1 ARG 193 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 1dahA1 ARG 193 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1dahA1 ARG 193 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.11 1dahA1 MET 194 H -0.11 0.35 -0.25 -0.55 8.47 7.91 1dahA1 MET 194 HA -0.08 0.12 0.39 -0.75 4.52 4.20 1dahA1 MET 194 HB2 -0.17 -0.01 0.05 -0.04 2.15 1.98 1dahA1 MET 194 HB3 -0.13 -0.10 0.05 -0.04 2.03 1.81 1dahA1 MET 194 HG2 -0.08 -0.03 -0.09 -0.04 2.63 2.39 1dahA1 MET 194 HG3 -0.10 0.29 0.08 -0.04 2.56 2.79 1dahA1 MET 194 HE3 -0.07 0.00 -0.02 -0.04 2.10 1.96 1dahA1 ILE 195 H -0.22 0.46 -0.07 -0.55 8.25 7.88 1dahA1 ILE 195 HA -0.22 0.07 0.66 -0.75 4.18 3.95 1dahA1 ILE 195 HB -0.74 0.08 0.10 -0.04 1.89 1.28 1dahA1 ILE 195 HG12 -0.44 -0.02 -0.11 -0.04 1.49 0.88 1dahA1 ILE 195 HG13 -0.47 -0.05 -0.14 -0.04 1.21 0.51 1dahA1 ILE 195 HG23 -0.31 -0.03 -0.17 -0.04 0.93 0.38 1dahA1 ILE 195 HD13 -1.32 -0.04 -0.08 -0.04 0.88 -0.59 1dahA1 PRO 196 HA -0.01 0.13 0.43 -0.51 4.44 4.48 1dahA1 PRO 196 HB2 -0.03 0.00 0.19 -0.04 2.28 2.40 1dahA1 PRO 196 HB3 -0.05 0.02 0.05 -0.04 2.02 2.01 1dahA1 PRO 196 HG2 -0.07 0.01 0.07 -0.04 2.03 2.00 1dahA1 PRO 196 HG3 -0.09 -0.01 0.07 -0.04 2.03 1.96 1dahA1 PRO 196 HD2 -0.13 -0.01 0.13 -0.04 3.68 3.63 1dahA1 PRO 196 HD3 -0.12 0.30 0.27 -0.04 3.65 4.07 1dahA1 ALA 197 H 0.09 0.68 -0.16 -0.55 8.40 8.46 1dahA1 ALA 197 HA 0.07 0.18 0.59 -0.75 4.34 4.42 1dahA1 ALA 197 HB3 0.13 -0.01 -0.32 -0.04 1.41 1.16 1dahA1 PRO 198 HA 0.10 0.01 0.55 -0.51 4.44 4.59 1dahA1 PRO 198 HB2 -0.00 0.03 -0.07 -0.04 2.28 2.20 1dahA1 PRO 198 HB3 0.03 -0.00 0.13 -0.04 2.02 2.14 1dahA1 PRO 198 HG2 0.04 0.05 0.22 -0.04 2.03 2.30 1dahA1 PRO 198 HG3 0.04 0.17 0.18 -0.04 2.03 2.37 1dahA1 PRO 198 HD2 0.07 0.21 0.18 -0.04 3.68 4.10 1dahA1 PRO 198 HD3 0.06 0.09 0.15 -0.04 3.65 3.91 1dahA1 LEU 199 H -0.01 0.13 0.21 -0.55 8.37 8.15 1dahA1 LEU 199 HA -1.16 0.11 0.80 -0.75 4.35 3.35 1dahA1 LEU 199 HB2 -0.40 0.03 0.13 -0.04 1.64 1.35 1dahA1 LEU 199 HB3 -0.19 -0.00 0.21 -0.04 1.64 1.62 1dahA1 LEU 199 HG -0.40 -0.03 -0.20 -0.04 1.64 0.98 1dahA1 LEU 199 HD13 -1.49 0.04 -0.00 -0.04 0.93 -0.57 1dahA1 LEU 199 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.64 1dahA1 LEU 200 H -0.38 0.67 0.35 -0.55 8.37 8.47 1dahA1 LEU 200 HA -0.11 0.13 0.52 -0.75 4.35 4.13 1dahA1 LEU 200 HB2 -0.12 -0.02 -0.06 -0.04 1.64 1.39 1dahA1 LEU 200 HB3 -0.07 -0.07 -0.05 -0.04 1.64 1.41 1dahA1 LEU 200 HG -0.09 0.04 -0.02 -0.04 1.64 1.53 1dahA1 LEU 200 HD13 -0.05 -0.02 -0.26 -0.04 0.93 0.55 1dahA1 LEU 200 HD23 -0.04 0.03 -0.23 -0.04 0.89 0.61 1dahA1 GLY 201 H -0.33 0.12 0.07 -0.55 8.43 7.74 1dahA1 GLY 201 HA2 -0.11 0.00 0.24 -0.51 4.01 3.64 1dahA1 GLY 201 HA3 -0.06 0.47 0.85 -0.51 4.01 4.76 1dahA1 GLU 202 H -0.03 0.32 0.18 -0.55 8.60 8.53 1dahA1 GLU 202 HA -0.08 0.26 1.06 -0.75 4.29 4.77 1dahA1 GLU 202 HB2 -0.06 -0.05 -0.05 -0.04 2.09 1.90 1dahA1 GLU 202 HB3 -0.03 0.00 0.12 -0.04 1.99 2.05 1dahA1 GLU 202 HG2 -0.02 0.03 -0.39 -0.04 2.34 1.93 1dahA1 GLU 202 HG3 0.04 -0.01 -0.08 -0.04 2.34 2.25 1dahA1 ILE 203 H -0.05 0.51 0.27 -0.55 8.25 8.43 1dahA1 ILE 203 HA -0.43 0.18 0.82 -0.75 4.18 3.99 1dahA1 ILE 203 HB -0.04 -0.13 0.15 -0.04 1.89 1.84 1dahA1 ILE 203 HG12 0.06 0.08 -0.11 -0.04 1.49 1.48 1dahA1 ILE 203 HG13 -0.01 -0.03 -0.27 -0.04 1.21 0.86 1dahA1 ILE 203 HG23 -0.07 0.04 -0.09 -0.04 0.93 0.77 1dahA1 ILE 203 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 1dahA1 PRO 204 HA -0.06 0.00 0.49 -0.51 4.44 4.37 1dahA1 PRO 204 HB2 -0.08 0.08 -0.00 -0.04 2.28 2.24 1dahA1 PRO 204 HB3 -0.15 0.00 0.07 -0.04 2.02 1.91 1dahA1 PRO 204 HG2 -0.30 0.03 -0.07 -0.04 2.03 1.65 1dahA1 PRO 204 HG3 -0.45 0.05 0.04 -0.04 2.03 1.62 1dahA1 PRO 204 HD2 -1.00 0.07 0.21 -0.04 3.68 2.92 1dahA1 PRO 204 HD3 -1.06 0.31 0.22 -0.04 3.65 3.08 1dahA1 TRP 205 H 0.17 0.05 0.12 -0.55 7.97 7.76 1dahA1 TRP 205 HA -0.05 0.29 0.35 -0.75 4.62 4.45 1dahA1 TRP 205 HB2 -0.05 0.20 -0.19 -0.04 3.23 3.15 1dahA1 TRP 205 HB3 -0.06 -0.11 0.05 -0.04 3.23 3.07 1dahA1 TRP 205 HD1 -0.02 0.16 -0.41 -0.04 7.22 6.91 1dahA1 TRP 205 HE1 -0.01 0.04 -0.12 -0.04 10.20 10.07 1dahA1 TRP 205 HE3 -0.03 0.00 -0.05 -0.04 7.59 7.47 1dahA1 TRP 205 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.38 1dahA1 TRP 205 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 1dahA1 TRP 205 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 1dahA1 LEU 206 H -0.43 0.27 0.03 -0.55 8.37 7.69 1dahA1 LEU 206 HA -0.46 0.09 0.76 -0.75 4.35 3.98 1dahA1 LEU 206 HB2 -0.20 -0.04 0.06 -0.04 1.64 1.42 1dahA1 LEU 206 HB3 -0.20 0.00 -0.06 -0.04 1.64 1.34 1dahA1 LEU 206 HG -0.15 0.14 -0.63 -0.04 1.64 0.96 1dahA1 LEU 206 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1dahA1 LEU 206 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.69 1dahA1 ALA 207 H -1.04 0.16 -0.04 -0.55 8.40 6.93 1dahA1 ALA 207 HA -0.70 0.07 0.44 -0.75 4.34 3.39 1dahA1 ALA 207 HB3 -0.52 -0.00 0.09 -0.04 1.41 0.94 1dahA1 GLU 208 H -0.23 0.09 -0.10 -0.55 8.60 7.82 1dahA1 GLU 208 HA -0.09 0.06 0.40 -0.75 4.29 3.91 1dahA1 GLU 208 HB2 -0.09 -0.02 0.04 -0.04 2.09 1.98 1dahA1 GLU 208 HB3 -0.09 0.01 0.10 -0.04 1.99 1.97 1dahA1 GLU 208 HG2 -0.05 0.02 -0.13 -0.04 2.34 2.15 1dahA1 GLU 208 HG3 -0.04 -0.01 -0.02 -0.04 2.34 2.24 1dahA1 ASN 209 H -0.06 0.16 0.18 -0.55 8.53 8.26 1dahA1 ASN 209 HA -0.04 0.01 0.33 -0.75 4.76 4.31 1dahA1 ASN 209 HB2 -0.04 -0.04 -0.27 -0.04 2.88 2.49 1dahA1 ASN 209 HB3 -0.03 0.03 0.03 -0.04 2.79 2.79 1dahA1 ASN 209 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.00 1dahA1 ASN 209 HD22 -0.01 -0.14 -0.04 -0.04 7.74 7.51 1dahA1 PRO 210 HA -0.05 0.08 0.06 -0.51 4.44 4.02 1dahA1 PRO 210 HB2 -0.04 0.01 -0.02 -0.04 2.28 2.18 1dahA1 PRO 210 HB3 -0.11 0.10 0.03 -0.04 2.02 2.00 1dahA1 PRO 210 HG2 -0.03 -0.09 -0.01 -0.04 2.03 1.86 1dahA1 PRO 210 HG3 -0.06 0.10 0.01 -0.04 2.03 2.04 1dahA1 PRO 210 HD2 -0.05 -0.01 0.08 -0.04 3.68 3.66 1dahA1 PRO 210 HD3 -0.11 0.36 -0.21 -0.04 3.65 3.65 1dahA1 GLU 211 H -0.02 0.04 -0.34 -0.55 8.60 7.75 1dahA1 GLU 211 HA 0.01 0.12 0.49 -0.75 4.29 4.15 1dahA1 GLU 211 HB2 0.01 0.09 -0.01 -0.04 2.09 2.14 1dahA1 GLU 211 HB3 0.01 -0.12 -0.05 -0.04 1.99 1.78 1dahA1 GLU 211 HG2 0.00 0.09 -0.11 -0.04 2.34 2.28 1dahA1 GLU 211 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.20 1dahA1 ASN 212 H -0.01 0.48 -0.04 -0.55 8.53 8.42 1dahA1 ASN 212 HA -0.00 0.20 0.72 -0.75 4.76 4.92 1dahA1 ASN 212 HB2 -0.01 0.08 0.05 -0.04 2.88 2.96 1dahA1 ASN 212 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.79 1dahA1 ASN 212 HD21 0.01 -0.05 -0.10 -0.04 7.03 6.85 1dahA1 ASN 212 HD22 0.01 0.14 -0.10 -0.04 7.74 7.75 1dahA1 ALA 213 H -0.01 0.09 -0.39 -0.55 8.40 7.55 1dahA1 ALA 213 HA -0.01 0.03 0.38 -0.75 4.34 3.99 1dahA1 ALA 213 HB3 -0.00 0.04 -0.04 -0.04 1.41 1.36 1dahA1 ALA 214 H -0.00 0.11 0.08 -0.55 8.40 8.04 1dahA1 ALA 214 HA -0.01 0.18 0.80 -0.75 4.34 4.55 1dahA1 ALA 214 HB3 -0.04 0.01 0.14 -0.04 1.41 1.48 1dahA1 THR 215 H 0.01 0.30 0.06 -0.55 8.28 8.10 1dahA1 THR 215 HA 0.08 0.19 0.81 -0.75 4.39 4.71 1dahA1 THR 215 HB 0.22 -0.04 0.03 -0.04 4.32 4.49 1dahA1 THR 215 HG23 0.11 0.00 -0.25 -0.04 1.22 1.04 1dahA1 GLY 216 H -0.05 0.12 -0.00 -0.55 8.43 7.95 1dahA1 GLY 216 HA2 -0.04 0.23 0.39 -0.51 4.01 4.09 1dahA1 GLY 216 HA3 -0.07 0.08 0.18 -0.51 4.01 3.69 1dahA1 LYS 217 H -0.22 0.07 -0.38 -0.55 8.42 7.34 1dahA1 LYS 217 HA -0.15 0.11 0.37 -0.75 4.32 3.89 1dahA1 LYS 217 HB2 -0.31 0.01 0.00 -0.04 1.87 1.53 1dahA1 LYS 217 HB3 -0.22 -0.01 0.05 -0.04 1.79 1.57 1dahA1 LYS 217 HG2 -0.36 0.01 -0.06 -0.04 1.46 1.01 1dahA1 LYS 217 HG3 -0.93 -0.02 -0.13 -0.04 1.46 0.34 1dahA1 LYS 217 HD2 -0.80 0.02 -0.03 -0.04 1.69 0.84 1dahA1 LYS 217 HD3 -0.76 0.00 -0.12 -0.04 1.68 0.76 1dahA1 LYS 217 HE2 -0.20 -0.00 -0.02 -0.04 2.99 2.73 1dahA1 LYS 217 HE3 -0.18 0.01 -0.01 -0.04 2.99 2.77 1dahA1 TYR 218 H -0.17 0.52 -0.38 -0.55 8.29 7.72 1dahA1 TYR 218 HA -0.03 0.08 0.56 -0.75 4.56 4.42 1dahA1 TYR 218 HB2 -0.03 0.06 -0.05 -0.04 3.06 3.00 1dahA1 TYR 218 HB3 -0.03 0.04 0.02 -0.04 2.98 2.97 1dahA1 TYR 218 HD2 -0.02 0.04 0.07 -0.04 7.15 7.19 1dahA1 TYR 218 HE2 -0.02 -0.02 -0.00 -0.04 6.85 6.77 1dahA1 ILE 219 H -0.02 0.49 -0.31 -0.55 8.25 7.86 1dahA1 ILE 219 HA -0.01 0.21 0.72 -0.75 4.18 4.34 1dahA1 ILE 219 HB -0.03 0.13 0.06 -0.04 1.89 2.01 1dahA1 ILE 219 HG12 0.03 -0.02 -0.28 -0.04 1.49 1.19 1dahA1 ILE 219 HG13 0.00 -0.05 -0.39 -0.04 1.21 0.72 1dahA1 ILE 219 HG23 -0.02 -0.04 -0.29 -0.04 0.93 0.54 1dahA1 ILE 219 HD13 -0.00 0.00 -0.31 -0.04 0.88 0.53 1dahA1 ASN 220 H -0.04 0.75 0.23 -0.55 8.53 8.93 1dahA1 ASN 220 HA -0.02 0.14 0.88 -0.75 4.76 5.00 1dahA1 ASN 220 HB2 -0.03 0.04 0.07 -0.04 2.88 2.93 1dahA1 ASN 220 HB3 -0.03 0.06 0.26 -0.04 2.79 3.03 1dahA1 ASN 220 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.95 1dahA1 ASN 220 HD22 -0.02 0.05 0.01 -0.04 7.74 7.73 1dahA1 LEU 221 H -0.02 0.31 -0.06 -0.55 8.37 8.05 1dahA1 LEU 221 HA 0.01 0.05 0.25 -0.75 4.35 3.91 1dahA1 LEU 221 HB2 -0.04 0.04 0.02 -0.04 1.64 1.62 1dahA1 LEU 221 HB3 0.02 0.05 -0.04 -0.04 1.64 1.64 1dahA1 LEU 221 HG 0.10 0.01 0.01 -0.04 1.64 1.72 1dahA1 LEU 221 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1dahA1 LEU 221 HD23 -0.18 0.02 -0.18 -0.04 0.89 0.50 1dahA1 ALA 222 H 0.01 0.02 -0.49 -0.55 8.40 7.39 1dahA1 ALA 222 HA 0.05 0.09 0.24 -0.75 4.34 3.96 1dahA1 ALA 222 HB3 0.01 -0.01 0.01 -0.04 1.41 1.39 1dahA1 LEU 223 H 0.01 0.43 -0.39 -0.55 8.37 7.88 1dahA1 LEU 223 HA 0.02 0.15 0.79 -0.75 4.35 4.55 1dahA1 LEU 223 HB2 -0.01 0.03 -0.04 -0.04 1.64 1.58 1dahA1 LEU 223 HB3 0.00 -0.04 0.11 -0.04 1.64 1.67 1dahA1 LEU 223 HG -0.01 -0.07 -0.05 -0.04 1.64 1.47 1dahA1 LEU 223 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.85 1dahA1 LEU 223 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 1dahA1 LEU 224 H 0.04 0.49 -0.31 -0.55 8.37 8.04 1dahA1 LEU 224 HA 0.04 0.26 0.66 -0.75 4.35 4.55 1dahA1 LEU 224 HB2 0.03 0.15 0.08 -0.04 1.64 1.86 1dahA1 LEU 224 HB3 0.02 -0.01 0.02 -0.04 1.64 1.62 1dahA1 LEU 224 HG -0.08 -0.04 -0.18 -0.04 1.64 1.30 1dahA1 LEU 224 HD13 -0.37 -0.02 -0.11 -0.04 0.93 0.39 1dahA1 LEU 224 HD23 -0.18 0.03 -0.14 -0.04 0.89 0.57